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id="Pill-react-component-5cdecc9c-79a5-4db0-b537-92bc5db6b3cc"></div> </a></div></div></div></div><div class="right-panel-container"><div class="user-content-wrapper"><div class="uploads-container" id="social-redesign-work-container"><div class="upload-header"><h2 class="ds2-5-heading-sans-serif-xs">Uploads</h2></div><div class="documents-container backbone-social-profile-documents" style="width: 100%;"><div class="u-taCenter"></div><div class="profile--tab_content_container js-tab-pane tab-pane active" id="all"><div class="profile--tab_heading_container js-section-heading" data-section="Papers" id="Papers"><h3 class="profile--tab_heading_container">Papers by Zoltan Soos</h3></div><div class="js-work-strip profile--work_container" data-work-id="126414871"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414871/Metastable_domains_at_the_pressure_induced_neutral_ionic_transition_of_TTF_CA"><img alt="Research paper thumbnail of Metastable domains at the pressure induced neutral-ionic transition of TTF-CA" class="work-thumbnail" src="https://attachments.academia-assets.com/120294851/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414871/Metastable_domains_at_the_pressure_induced_neutral_ionic_transition_of_TTF_CA">Metastable domains at the pressure induced neutral-ionic transition of TTF-CA</a></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Tetrathiafulvalene-Chloranil (TTF-CA) is the prototypical organic charge transfer (CT) salt whose...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Tetrathiafulvalene-Chloranil (TTF-CA) is the prototypical organic charge transfer (CT) salt whose neutral-ionic and dimerization (Peierls) transitions have been studied on cooling or under pressure. Volume changes switch the ground state from a band insulator with a fractional CT from TTF to CA of rho˜ 0.3 in a regular stack to a Mott insulator with rho&gt; 0.5 in a dimerized stack. TTF-CA spectra indicate electron-vibration coupling to both lattice (e-ph) and molecular (e-mv) modes that lead to competing instabilities. Near the metallic point of the rigid system, a one-dimensional adiabatic Hubbard model with linear e-ph and e-mv coupling leads to metastable domains with different rho, rho&#39; that are thermally accessible at 300 K over a limited bistability range. The transition of TTF-CA single crystals at 1 GPa indicates a pressure range with two resolved rho, rho&#39;. The model also describes the first order transition at 81 K at ambient pressure and generates anharmonic pote...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="5f88039b91543eac77c84132ad1f5600" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294851,"asset_id":126414871,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294851/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414871"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414871"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414871; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414870"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414870/Thermal_and_Quantum_Peierls_Transitions_in_Organic_Charge_Transfer_Salts"><img alt="Research paper thumbnail of Thermal and Quantum Peierls Transitions in Organic Charge-Transfer Salts" class="work-thumbnail" src="https://attachments.academia-assets.com/120294850/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414870/Thermal_and_Quantum_Peierls_Transitions_in_Organic_Charge_Transfer_Salts">Thermal and Quantum Peierls Transitions in Organic Charge-Transfer Salts</a></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The choice of donors (D) and acceptors (A) governs the charge-transfer ρ in organic CT salts with...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The choice of donors (D) and acceptors (A) governs the charge-transfer ρ in organic CT salts with mixed one-dimensional DADA stacks. Strong D and A yield ρ ˜ 0.9 stacks of radical ions with thermally accessible spin and charge degrees of freedom whose Peierls transition can be described by a Hubbard model with site energies. The same microscopic model describes CT salts with smaller and variable ρ ˜ 0.5 in which neutral-ionic and/or Peierls transitions occur in the ground electronic state. Quantum transitions are driven by volume changes, with negligible thermal population of excite states. CT salts with thermal or quantum Peierls transitions are identified. Conflicting magnetic, vibrational and structural data in several CT salts are resolved in terms of mobile spin solitons, a dimerized ground state and a Peierls transition beyond the crystal&#39;s thermal stability.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="dd707786edcb18b67d475544e9e9d983" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294850,"asset_id":126414870,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294850/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414870"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414870"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414870; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414869"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414869/Peierls_Transitions_in_Ionic_Organic_Charge_Transfer_Crystals_with_Spin_and_Charge_Degrees_of_Freedom"><img alt="Research paper thumbnail of Peierls Transitions in Ionic Organic Charge-Transfer Crystals with Spin and Charge Degrees of Freedom" class="work-thumbnail" src="https://attachments.academia-assets.com/120294853/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414869/Peierls_Transitions_in_Ionic_Organic_Charge_Transfer_Crystals_with_Spin_and_Charge_Degrees_of_Freedom">Peierls Transitions in Ionic Organic Charge-Transfer Crystals with Spin and Charge Degrees of Freedom</a></div><div class="wp-workCard_item"><span>The Journal of Physical Chemistry B</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The quasi-one-dimensional electronic structure of organic charge-transfer (CT) salts rationalizes...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The quasi-one-dimensional electronic structure of organic charge-transfer (CT) salts rationalizes Peierls transitions in mixed or segregated stacks of π-electron donors (D) and acceptors (A). A microscopic Peierls-Hubbard model, H CT , is presented for CT salts with mixed stacks (D F+ A F-) n and ionicity F > 0.7. Dimerization opens a Peierls gap that, due to electron correlation, is the singlet-triplet gap, E ST. In contrast to spin-Peierls systems, such as Heisenberg spin chains with F) 1 and T SP < 20 K, Peierls transitions in CT salts with F < 1 occur at higher T P and involve both spin and charge degrees of freedom. Linear electron-phonon coupling and an adiabatic approximation for a harmonic lattice are used to model the dimerization amplitude δ(T) for T < T P , the magnetic (spin) susceptibility (T), and the relative infrared intensity of totally symmetric molecular modes. Exact thermodynamics of H CT for stacks up to N) 12 sites are applied to two CT salts with T P ∼ 50 and 120 K whose magnetism and infrared have not been modeled previously and to CT salts with inaccessibly high T P > 350 K whose description has been difficult. Ionic CT salts are correlated Peierls systems with a degenerate ground state (GS) at T) 0 whose elementary excitations are spin solitons, while dimerized ionradical stacks that support triplet-spin excitons have nondegenerate GS. In less ionic CT salts, modulation of H CT parameters on cooling or under pressure leads to Peierls and/or neutral-ionic transitions of the GS, without appreciable thermal population of excited states. Correlations change the gap equation that relates E ST at T) 0 to T P compared to free electrons, and size convergence is fast in stacks with large δ(0) and high T P .</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="4c4fe8a3e433638159ba178288502537" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294853,"asset_id":126414869,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294853/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414869"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414869"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414869; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414868"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414868/Orbital_contributions_to_the_magnetic_susceptibility_of_one_dimensional_Hubbard_models_with_partial_filling_and_strong_correlation"><img alt="Research paper thumbnail of Orbital contributions to the magnetic susceptibility of one-dimensional Hubbard models with partial filling and strong correlation" class="work-thumbnail" src="https://attachments.academia-assets.com/120294848/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414868/Orbital_contributions_to_the_magnetic_susceptibility_of_one_dimensional_Hubbard_models_with_partial_filling_and_strong_correlation">Orbital contributions to the magnetic susceptibility of one-dimensional Hubbard models with partial filling and strong correlation</a></div><div class="wp-workCard_item"><span>Physical Review B</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The one-dimensional ͑1D͒ Hubbard model with partial filling Ͻ 1 and strong correlation U Ͼ 4t is ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The one-dimensional ͑1D͒ Hubbard model with partial filling Ͻ 1 and strong correlation U Ͼ 4t is approximated by a t-J model with real transfers t between adjacent occupied and empty sites, and virtual transfers J between adjacent spin-paired sites. Finite t-J models with Ͻ 1 preserve spin-charge separation in the atomic limit ͑J =0͒ for open boundary conditions, but not for periodic boundary conditions. The absolute magnetic susceptibility ͑T͒ of finite systems is found exactly and shown to converge to the infinite chain when k B T exceeds J. Strong orbital contributions to ͑T͒ are demonstrated in systems with t, J, and chosen to have identical ͑0͒ per electron, as known exactly for the 1D Hubbard model. Orbital contributions for Ͻ 1 preclude treating the spin susceptibility of partly filled bands in terms of = 1 systems such as Heisenberg spin chains, as assumed previously. Orbital contributions at = 0.6 are used to model the spin susceptibility of tetrathiafulvalene-tetracyanoquinodimethan above the metal-insulator transition, both at constant spacing along the stack and with a linear t͑T͒. The parameters at T ϳ 100 K are t = 0.15 eV and J =2t 2 / U = 0.053 eV, indicative of strong correlation U Ͼ 4t in this prototypical organic salt.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="c07bbe6a3760072fdfc327954cad66b7" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294848,"asset_id":126414868,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294848/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414868"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414868"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414868; 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Section A. Molecular Crystals and Liquid Crystals</span><span>, 1994</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">We have measured the temperature dependence of the intensity of the lowest energy two-photon abso...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">We have measured the temperature dependence of the intensity of the lowest energy two-photon absorption line in poly(di-nhexylsilane) and find that it does not change between ambient temperature and 14 K. The line width decreases by about a factor of three.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="9c8ec5db734569724c82ad55706212d5" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294854,"asset_id":126414867,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294854/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414867"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414867"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414867; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414865"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons"><img alt="Research paper thumbnail of Motion of Localized Triplet Excitons" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons">Motion of Localized Triplet Excitons</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1965</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">A theory is developed for exciton—phonon interactions in ionic molecular crystals showing triplet...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">A theory is developed for exciton—phonon interactions in ionic molecular crystals showing triplet-exciton magnetic resonance. By using a simple model for the phonon Hamiltonian it is shown that the triplet excitons tend to be localized, or ``self-trapped,&#39;&#39; and to move in a diffusional manner. The activation energy for diffusion is found to be essentially ½Λ, where Λ is the ``self-energy&#39;&#39; of the triplet exciton due to exciton—phonon interaction. It is suggested that the anomalous excess activation energy for exciton—exciton spin-exchange line broadening is ½Λ rather than the phonon-coupled exciton—exciton repulsion suggested previously. It is also shown that exciton creation and annihilation with the absorption and emission of phonons has no significant effect on the exciton magnetic resonance linewidths at low temperatures.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414865"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414865"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414865; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414865]").text(description); $(".js-view-count[data-work-id=126414865]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414865; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414865']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414865]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414865,"title":"Motion of Localized Triplet Excitons","internal_url":"https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414864"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414864/Magnetic_Excitations_in_Charge_Transfer_Complexes_I_p_Phenylenediamine_Chloranil"><img alt="Research paper thumbnail of Magnetic Excitations in Charge-Transfer Complexes. I. p-Phenylenediamine–Chloranil" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414864/Magnetic_Excitations_in_Charge_Transfer_Complexes_I_p_Phenylenediamine_Chloranil">Magnetic Excitations in Charge-Transfer Complexes. I. p-Phenylenediamine–Chloranil</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1968</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electron magnetic resonance of single crystals of p-phenylenediamine–chloranil (PDC) at 160 M...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electron magnetic resonance of single crystals of p-phenylenediamine–chloranil (PDC) at 160 Mc/sec, 9.5, and 35 Gc/sec is reported. The thermally accessible (activation energy 0.13 ± 0.01 eV) magnetic excitations for the linear chains of exchange-coupled, alternately PD cation and chloranil anion radicals (S = 12) are described by a single, almost axially symmetric g factor, with g‖ = 2.0024 ± 0.0002, g⊥ = 2.0054 ± 0.0002, and | gx − gy | ∼ 0.0001. Temperature-dependent g-factor splittings are observed below 315°K, while a single, strongly exchange-narrowed line (width ∼ 250 mG) is observed above 315° for any orientation of the crystal. The angular dependence of the splittings below 270°K corresponds to three magnetically inequivalent, independent free-radical chains related to each other by a threefold axis parallel to the chain axis, with a 6° angle between the chain axis and the normal to the molecular planes of the radicals. The collapse of the splittings between 270° and 31...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414864"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414864"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414864; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414864]").text(description); $(".js-view-count[data-work-id=126414864]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414864; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414864']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414864]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414864,"title":"Magnetic Excitations in Charge-Transfer Complexes. 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Chem. Phys. 7 1, 3807 (1979)]" class="work-thumbnail" src="https://attachments.academia-assets.com/120294849/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414863/Erratum_The_noncrossing_rule_and_degeneracy_in_Hubbard_models_Cyclobutadiene_and_benzene_J_Chem_Phys_7_1_3807_1979_">Erratum: The noncrossing rule and degeneracy in Hubbard models: Cyclobutadiene and benzene [J. Chem. Phys. 7 1, 3807 (1979)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1980</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="ca1dac53837645f70d93a7a18a452935" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294849,"asset_id":126414863,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294849/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414863"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414863"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414863; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414863]").text(description); $(".js-view-count[data-work-id=126414863]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414863; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414863']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "ca1dac53837645f70d93a7a18a452935" } } $('.js-work-strip[data-work-id=126414863]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414863,"title":"Erratum: The noncrossing rule and degeneracy in Hubbard models: Cyclobutadiene and benzene [J. 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Chem. Phys. 9 0, 1067 (1989)]" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414861/Erratum_Valence_bond_approach_to_exact_nonlinear_optical_properties_of_conjugated_systems_J_Chem_Phys_9_0_1067_1989_">Erratum: Valence bond approach to exact nonlinear optical properties of conjugated systems [J. Chem. Phys. 9 0, 1067 (1989)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1990</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414861"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414861"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414861; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414861]").text(description); $(".js-view-count[data-work-id=126414861]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414861; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414861']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414861]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414861,"title":"Erratum: Valence bond approach to exact nonlinear optical properties of conjugated systems [J. Chem. Phys. 9 0, 1067 (1989)]","internal_url":"https://www.academia.edu/126414861/Erratum_Valence_bond_approach_to_exact_nonlinear_optical_properties_of_conjugated_systems_J_Chem_Phys_9_0_1067_1989_","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414860"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene"><img alt="Research paper thumbnail of Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene">Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1993</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">A Herzberg–Teller expansion for π electrons in the ground state of conjugated polymers identifies...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">A Herzberg–Teller expansion for π electrons in the ground state of conjugated polymers identifies quadratic electron–phonon (e–ph) contributions and suggests a σ+π reference force field F0 based on butadiene. Linear response theory then fixes linear e–ph coupling constants for the Raman shifts in polyacetylene (PA) due to π-electron fluctuations. The same coupling constants and the known isotopic dependences of the reference accurately give the Raman frequencies of (CD)x and (13CH)x; with a different susceptibility, F0 and the coupling constants also account for Raman modes of polyenes and for photo- or dopant-induced infrared modes of PA and its isotopes. We develop a general phenomenological approach for identifying modes coupled to π-electron fluctuations and show that both CCC and CCH bends are weakly active in PA. Linear and quadratic e–ph coupling constants and various susceptibilities are related to π-electron Hamiltonians, primarily to Hückel models and to Coulomb interactio...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414860"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414860"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414860; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414860]").text(description); $(".js-view-count[data-work-id=126414860]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414860; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414860']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414860]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414860,"title":"Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene","internal_url":"https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414859"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene"><img alt="Research paper thumbnail of Electronic correlations and midgap absorption in polyacetylene" class="work-thumbnail" src="https://attachments.academia-assets.com/120294846/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene">Electronic correlations and midgap absorption in polyacetylene</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1983</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Electronic correlations are important when they lift degeneracies of Huckel models. Standard Pari...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Electronic correlations are important when they lift degeneracies of Huckel models. Standard Pariser–Parr–Pople (PPP) parameters split the degenerate midgap absorption of neutral solitons in undoped trans polyacetylene (CH)x. The dipole intensity goes entirely to the upper state close to the optical gap Eg. PPP correlations lower slightly the nondegenerate transition at Eg/2 of charged solitons, which consequently provide all the E∼Eg/2 intensity. Exact symmetries of correlated states and finite-chain computations are exploited in associating the midgap absorption of neat and lightly doped (CH)x entirely with charged solitons.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="332dd0020de4d5775cbb55c30214d241" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294846,"asset_id":126414859,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294846/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414859"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414859"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414859; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414859]").text(description); $(".js-view-count[data-work-id=126414859]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414859; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414859']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "332dd0020de4d5775cbb55c30214d241" } } $('.js-work-strip[data-work-id=126414859]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414859,"title":"Electronic correlations and midgap absorption in polyacetylene","internal_url":"https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[{"id":120294846,"title":"","file_type":"pdf","scribd_thumbnail_url":"https://attachments.academia-assets.com/120294846/thumbnails/1.jpg","file_name":"ajp-jphyscol198344C393.pdf","download_url":"https://www.academia.edu/attachments/120294846/download_file","bulk_download_file_name":"Electronic_correlations_and_midgap_absor.pdf","bulk_download_url":"https://d1wqtxts1xzle7.cloudfront.net/120294846/ajp-jphyscol198344C393-libre.pdf?1734523227=\u0026response-content-disposition=attachment%3B+filename%3DElectronic_correlations_and_midgap_absor.pdf\u0026Expires=1739712236\u0026Signature=aNCG1qnk-4MZnwx9bj6vjSNr7nzbR3p08YxZiI62ZxScxmde15iHWfrxda9AaHMpnXIcyGbaMhXpnR1IgCUqQjDOJRvtvqD1oA1pVkSmnqHO187oPC0klqf2Q2tAKmVdGMoXQ0Z1hgvwRbYpA7kOcUwLAskMumK9h0sCt79t5ClwMNlcjzos8cjoaHPqLQKKP-4BwNIBgbAEQ520kWCYxxs16vuP8J1Q0QuNvc25zse9C6CSoGyP5hGeHG4kJ6gMij~wEtiz9EEXvpBA8buCyyndHB6x4ForfQQfAmFI3V4XwWEpcQLePilnOXJenfkVQOFLusipM7FVLYOR6roV~g__\u0026Key-Pair-Id=APKAJLOHF5GGSLRBV4ZA"}]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414857"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414857/Erratum_Second_hyperpolarizability_of_H%C3%BCckel_rings_Analytical_results_for_size_and_alternation_dependencies_J_Chem_Phys_99_9265_1993_"><img alt="Research paper thumbnail of Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. Chem. Phys. 99, 9265 (1993)]" class="work-thumbnail" src="https://attachments.academia-assets.com/120294847/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414857/Erratum_Second_hyperpolarizability_of_H%C3%BCckel_rings_Analytical_results_for_size_and_alternation_dependencies_J_Chem_Phys_99_9265_1993_">Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. Chem. Phys. 99, 9265 (1993)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1994</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Due to a transcription error the second half of Eq. (A2) was inadvertently omitted. The complete ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Due to a transcription error the second half of Eq. (A2) was inadvertently omitted. The complete form is A-ea </J(k]±2'TrIN)-</J(k 1) (klk2/,ux/k3 k 4) = 4 sin('TrIN) cos 2 0"-3,k 1 ±2'TT!N°k 4 ,k 2 ea </J(k 2 ±2'TrIN)-</J(k 2) + 4 sin('TrIN) cos 2 Ok3,kl0k4,k2±2'TTIN' In addition, a sign error was detected in Eq. (Al) and the first boundary condition. The correct forms are and-ea (G/,ux/ kk)= 4 sin('TrIN) cos </J(k){Ok,-'TTI2+'TTIN+Ok,'TT/2-'TTIN}' Finally, the correct definition of the two double excited states used in (A3) is All of the equations, figures and conclusions in the main text are unaffected by these changes.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="4e9b7f06f686d1d7af9a0bd85a2fe0c8" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294847,"asset_id":126414857,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294847/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414857"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414857"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414857; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414857]").text(description); $(".js-view-count[data-work-id=126414857]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414857; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414857']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "4e9b7f06f686d1d7af9a0bd85a2fe0c8" } } $('.js-work-strip[data-work-id=126414857]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414857,"title":"Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. 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VB diagrams are a convenient many-electron basis for combining spin, point-group, and other symmetries in oligomers with a large but finite basis. Half-filled Hubbard or Pariser–Parr–Pople (PPP) models with 16 sites have ∼34.7×106 singlet diagrams. Improved DVB methods yield exact low-lying states of the 16-site polyene in C2h symmetry and of pyrene in D2h symmetry. Several generalizations of symmetry adaptation are necessary for large bases, including new rules for linearly independent basis vectors and an iterative method for Hamiltonian matrix elements that avoids overlap and inversion. The number and dimensions of the disjoint invariant subspaces Sm encountered in symmetry adaptation depend on the connectivity. D2h symmetry adaptation is much simpler for acenes than for pyrene, linear stilbene, or polyphenyls. Standard PPP parameters account well...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414856"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414856"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414856; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414856]").text(description); $(".js-view-count[data-work-id=126414856]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414856; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414856']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414856]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414856,"title":"Correlated π-electronic states: Pyrene, 16-site polyene, and D2h symmetry adaptation","internal_url":"https://www.academia.edu/126414856/Correlated_%CF%80_electronic_states_Pyrene_16_site_polyene_and_D2h_symmetry_adaptation","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414855"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414855/Charge_redistribution_and_electronic_polarization_in_organic_molecular_crystals"><img alt="Research paper thumbnail of Charge redistribution and electronic polarization in organic molecular crystals" class="work-thumbnail" src="https://attachments.academia-assets.com/120294862/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414855/Charge_redistribution_and_electronic_polarization_in_organic_molecular_crystals">Charge redistribution and electronic polarization in organic molecular crystals</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2001</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electronic polarization of organic molecular crystals is obtained using the atom±atom polariz...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electronic polarization of organic molecular crystals is obtained using the atom±atom polarizability tensor and charge redistribution in addition to previous theory based on induced dipoles. The dielectric tensors of anthracene and perylenetetracarboxylic acid dianhydride (PTCDA) crystals are successfully related to molecular polarizabilities.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="f5310ea5675572ad7396144996c77fe8" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294862,"asset_id":126414855,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294862/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414855"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414855"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414855; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414854"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414854/Electronic_polarization_at_surfaces_and_thin_films_of_organic_molecular_crystals_PTCDA"><img alt="Research paper thumbnail of Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA" class="work-thumbnail" src="https://attachments.academia-assets.com/120294840/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414854/Electronic_polarization_at_surfaces_and_thin_films_of_organic_molecular_crystals_PTCDA">Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2002</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electronic polarization energies, P = P+ + P−, of a PTCDA (perylenetetracarboxylic acid dianh...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electronic polarization energies, P = P+ + P−, of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="9cb2ec923b424d3b8f2de1a17d42fa3a" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294840,"asset_id":126414854,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294840/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414854"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414854"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414854; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414853"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414853/Charge_separation_energy_in_films_of_%CF%80_conjugated_organic_molecules"><img alt="Research paper thumbnail of Charge-separation energy in films of π-conjugated organic molecules" class="work-thumbnail" src="https://attachments.academia-assets.com/120294852/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414853/Charge_separation_energy_in_films_of_%CF%80_conjugated_organic_molecules">Charge-separation energy in films of π-conjugated organic molecules</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2000</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Ž. Ž. We use inverse photoelectron spectroscopy IPES and ultraviolet photoelectron spectroscopy U...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Ž. Ž. We use inverse photoelectron spectroscopy IPES and ultraviolet photoelectron spectroscopy UPS to investigate Ž. unoccupied and occupied electronic states of five organic semiconductor materials: CuPc copper phthalocyanine , PTCDA Ž. Ž. Ž X X</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="7a7cd778621616a14f189d90390e7cfe" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294852,"asset_id":126414853,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294852/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414853"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414853"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414853; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414852"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414852/Compensation_temperature_in_molecularly_doped_polymers"><img alt="Research paper thumbnail of Compensation temperature in molecularly doped polymers" class="work-thumbnail" src="https://attachments.academia-assets.com/120294839/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414852/Compensation_temperature_in_molecularly_doped_polymers">Compensation temperature in molecularly doped polymers</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2000</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The origin of the compensation temperature T , at which the mobility of holes in molecularly dope...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The origin of the compensation temperature T , at which the mobility of holes in molecularly doped polymers becomes 0 field-independent, is related to competition between positional or orientational disorder, which are treated explicitly, and energetic disorder, which is assumed to be Gaussian. Compensation is shown to occur for hopping rates with different intrinsic field dependencies by considering the strong-disorder limit. Mobility simulations with Marcus rates indicate low T 0 at low doping, as found in dilute systems.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="6527a1bd8382284bd447183aca11de96" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294839,"asset_id":126414852,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294839/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414852"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414852"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414852; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414851"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414851/Perylenes_and_polyenes_a_second_%CF%80_electron_approximation"><img alt="Research paper thumbnail of Perylenes and polyenes: a second π-electron approximation" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414851/Perylenes_and_polyenes_a_second_%CF%80_electron_approximation">Perylenes and polyenes: a second π-electron approximation</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 1997</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">ABSTRACT</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414851"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414851"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414851; 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Spin correlation alters the relation between TSP and the singlet–triplet gap, EST, from the free-fermion or mean-field (MF) result by 30%. Direct solution accounts for the transition, spin susceptibility and magnetization of a well-characterized chain of tetrathiafulvalene cation radicals. Strong sp–ph coupling is required for size convergence. Exact analysis conserves total spin, S, while only Sz is conserved in approximate treatments of spinless fermions in infinite chains.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414850"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414850"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414850; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414850]").text(description); $(".js-view-count[data-work-id=126414850]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414850; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414850']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414850]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414850,"title":"Real-space treatment of spin-Peierls transitions: Gap equation and magnetic crossover of the linear Heisenberg antiferromagnet","internal_url":"https://www.academia.edu/126414850/Real_space_treatment_of_spin_Peierls_transitions_Gap_equation_and_magnetic_crossover_of_the_linear_Heisenberg_antiferromagnet","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414849"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414849/Spin_solitons_in_organic_charge_transfer_salts"><img alt="Research paper thumbnail of Spin solitons in organic charge-transfer salts" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414849/Spin_solitons_in_organic_charge_transfer_salts">Spin solitons in organic charge-transfer salts</a></div><div class="wp-workCard_item"><span>Chemical Physics</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Organic charge-transfer (CT) salts that crystallize in face-to-face stacks of pi-electron donors ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Organic charge-transfer (CT) salts that crystallize in face-to-face stacks of pi-electron donors (D) and acceptors (A) are one-dimensional electronic systems with strong coupling to lattice and molecular vibrations. Peierls Hubbard models of CT salts resemble pi-electron theory of conjugated polymers, although transfer integrals t along mixed DA stacks are considerably smaller. Strong D and A yield Peierls systems with dimerized ground states of ion radicals, D+ and A-. Topological spin solitons separate regions of opposite dimerization, similarly to solitons in trans-polyacetylene, but are thermally accessible in ionic CT salts due to small t. Salts with still smaller t have Peierls transitions at TP &lt; 300 K to undimerized stacks. A Peierls Hubbard model, HCT, describes both types of salts and estimates of t are consistent with TP &lt; 300 K in some salts and spin solitons in others with higher TP. Electron paramagnetic resonance (epr) spectra of single crystals provide direct evidence for spin solitons and one-dimensional electronic states. Spin solitons and HCT resolve longstanding conflicts between vibrational and magnetic data that indicate dimerized stacks in several prototypical CT salts, while structural data point to undimerized stacks with large thermal ellipsoids. The low energy scale, availability of single crystals and diversity of CT salts offer opportunities for detailed modeling.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414849"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414849"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414849; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414849]").text(description); $(".js-view-count[data-work-id=126414849]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414849; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414849']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414849]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414849,"title":"Spin solitons in organic charge-transfer salts","internal_url":"https://www.academia.edu/126414849/Spin_solitons_in_organic_charge_transfer_salts","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> </div><div class="profile--tab_content_container js-tab-pane tab-pane" data-section-id="4040328" id="papers"><div class="js-work-strip profile--work_container" data-work-id="126414871"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414871/Metastable_domains_at_the_pressure_induced_neutral_ionic_transition_of_TTF_CA"><img alt="Research paper thumbnail of Metastable domains at the pressure induced neutral-ionic transition of TTF-CA" class="work-thumbnail" src="https://attachments.academia-assets.com/120294851/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414871/Metastable_domains_at_the_pressure_induced_neutral_ionic_transition_of_TTF_CA">Metastable domains at the pressure induced neutral-ionic transition of TTF-CA</a></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Tetrathiafulvalene-Chloranil (TTF-CA) is the prototypical organic charge transfer (CT) salt whose...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Tetrathiafulvalene-Chloranil (TTF-CA) is the prototypical organic charge transfer (CT) salt whose neutral-ionic and dimerization (Peierls) transitions have been studied on cooling or under pressure. Volume changes switch the ground state from a band insulator with a fractional CT from TTF to CA of rho˜ 0.3 in a regular stack to a Mott insulator with rho&gt; 0.5 in a dimerized stack. TTF-CA spectra indicate electron-vibration coupling to both lattice (e-ph) and molecular (e-mv) modes that lead to competing instabilities. Near the metallic point of the rigid system, a one-dimensional adiabatic Hubbard model with linear e-ph and e-mv coupling leads to metastable domains with different rho, rho&#39; that are thermally accessible at 300 K over a limited bistability range. The transition of TTF-CA single crystals at 1 GPa indicates a pressure range with two resolved rho, rho&#39;. The model also describes the first order transition at 81 K at ambient pressure and generates anharmonic pote...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="5f88039b91543eac77c84132ad1f5600" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294851,"asset_id":126414871,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294851/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414871"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414871"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414871; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414871]").text(description); $(".js-view-count[data-work-id=126414871]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414871; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414871']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "5f88039b91543eac77c84132ad1f5600" } } $('.js-work-strip[data-work-id=126414871]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414871,"title":"Metastable domains at the pressure induced neutral-ionic transition of TTF-CA","internal_url":"https://www.academia.edu/126414871/Metastable_domains_at_the_pressure_induced_neutral_ionic_transition_of_TTF_CA","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[{"id":120294851,"title":"","file_type":"pdf","scribd_thumbnail_url":"https://attachments.academia-assets.com/120294851/thumbnails/1.jpg","file_name":"MWS_MAR07-2006-001222.pdf","download_url":"https://www.academia.edu/attachments/120294851/download_file","bulk_download_file_name":"Metastable_domains_at_the_pressure_induc.pdf","bulk_download_url":"https://d1wqtxts1xzle7.cloudfront.net/120294851/MWS_MAR07-2006-001222-libre.pdf?1734523216=\u0026response-content-disposition=attachment%3B+filename%3DMetastable_domains_at_the_pressure_induc.pdf\u0026Expires=1739712236\u0026Signature=F4fOfvXbOrrwCFLmSTNvTIC66EOP1Crs6NKaVPqmmTtML9NJXf6b3dstLerCNYoY5OVaCSF8b~eGnloFwSNpNeJUSmoYLEgCJBtQ0iRgk4b90uRK1qTW6BI35Ih4~gtaQmGaO5UGUbNcvk-8YBDdN3KZ521Hb4WR6A-TOZVG1j3FKsTtw0cqNvpMhlKFDjnB3bhEu7F6k8YmirRH5erlt648WyEzIu1vuP2tBDxnFdbvz15V8lfC2gEWdysf5ZFzhAg2OVjg38iV56X6w7P2nwS~vUEfn979BsSVb42ZVZR--Bc9BRA0JcA6v6mD6-4F2sC7YcBbQBvOgh-FcLZ7hw__\u0026Key-Pair-Id=APKAJLOHF5GGSLRBV4ZA"}]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414870"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414870/Thermal_and_Quantum_Peierls_Transitions_in_Organic_Charge_Transfer_Salts"><img alt="Research paper thumbnail of Thermal and Quantum Peierls Transitions in Organic Charge-Transfer Salts" class="work-thumbnail" src="https://attachments.academia-assets.com/120294850/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414870/Thermal_and_Quantum_Peierls_Transitions_in_Organic_Charge_Transfer_Salts">Thermal and Quantum Peierls Transitions in Organic Charge-Transfer Salts</a></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The choice of donors (D) and acceptors (A) governs the charge-transfer ρ in organic CT salts with...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The choice of donors (D) and acceptors (A) governs the charge-transfer ρ in organic CT salts with mixed one-dimensional DADA stacks. Strong D and A yield ρ ˜ 0.9 stacks of radical ions with thermally accessible spin and charge degrees of freedom whose Peierls transition can be described by a Hubbard model with site energies. The same microscopic model describes CT salts with smaller and variable ρ ˜ 0.5 in which neutral-ionic and/or Peierls transitions occur in the ground electronic state. Quantum transitions are driven by volume changes, with negligible thermal population of excite states. CT salts with thermal or quantum Peierls transitions are identified. Conflicting magnetic, vibrational and structural data in several CT salts are resolved in terms of mobile spin solitons, a dimerized ground state and a Peierls transition beyond the crystal&#39;s thermal stability.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="dd707786edcb18b67d475544e9e9d983" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294850,"asset_id":126414870,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294850/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414870"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414870"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414870; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414869"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414869/Peierls_Transitions_in_Ionic_Organic_Charge_Transfer_Crystals_with_Spin_and_Charge_Degrees_of_Freedom"><img alt="Research paper thumbnail of Peierls Transitions in Ionic Organic Charge-Transfer Crystals with Spin and Charge Degrees of Freedom" class="work-thumbnail" src="https://attachments.academia-assets.com/120294853/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414869/Peierls_Transitions_in_Ionic_Organic_Charge_Transfer_Crystals_with_Spin_and_Charge_Degrees_of_Freedom">Peierls Transitions in Ionic Organic Charge-Transfer Crystals with Spin and Charge Degrees of Freedom</a></div><div class="wp-workCard_item"><span>The Journal of Physical Chemistry B</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The quasi-one-dimensional electronic structure of organic charge-transfer (CT) salts rationalizes...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The quasi-one-dimensional electronic structure of organic charge-transfer (CT) salts rationalizes Peierls transitions in mixed or segregated stacks of π-electron donors (D) and acceptors (A). A microscopic Peierls-Hubbard model, H CT , is presented for CT salts with mixed stacks (D F+ A F-) n and ionicity F > 0.7. Dimerization opens a Peierls gap that, due to electron correlation, is the singlet-triplet gap, E ST. In contrast to spin-Peierls systems, such as Heisenberg spin chains with F) 1 and T SP < 20 K, Peierls transitions in CT salts with F < 1 occur at higher T P and involve both spin and charge degrees of freedom. Linear electron-phonon coupling and an adiabatic approximation for a harmonic lattice are used to model the dimerization amplitude δ(T) for T < T P , the magnetic (spin) susceptibility (T), and the relative infrared intensity of totally symmetric molecular modes. Exact thermodynamics of H CT for stacks up to N) 12 sites are applied to two CT salts with T P ∼ 50 and 120 K whose magnetism and infrared have not been modeled previously and to CT salts with inaccessibly high T P > 350 K whose description has been difficult. Ionic CT salts are correlated Peierls systems with a degenerate ground state (GS) at T) 0 whose elementary excitations are spin solitons, while dimerized ionradical stacks that support triplet-spin excitons have nondegenerate GS. In less ionic CT salts, modulation of H CT parameters on cooling or under pressure leads to Peierls and/or neutral-ionic transitions of the GS, without appreciable thermal population of excited states. Correlations change the gap equation that relates E ST at T) 0 to T P compared to free electrons, and size convergence is fast in stacks with large δ(0) and high T P .</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="4c4fe8a3e433638159ba178288502537" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294853,"asset_id":126414869,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294853/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414869"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414869"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414869; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414868"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414868/Orbital_contributions_to_the_magnetic_susceptibility_of_one_dimensional_Hubbard_models_with_partial_filling_and_strong_correlation"><img alt="Research paper thumbnail of Orbital contributions to the magnetic susceptibility of one-dimensional Hubbard models with partial filling and strong correlation" class="work-thumbnail" src="https://attachments.academia-assets.com/120294848/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414868/Orbital_contributions_to_the_magnetic_susceptibility_of_one_dimensional_Hubbard_models_with_partial_filling_and_strong_correlation">Orbital contributions to the magnetic susceptibility of one-dimensional Hubbard models with partial filling and strong correlation</a></div><div class="wp-workCard_item"><span>Physical Review B</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The one-dimensional ͑1D͒ Hubbard model with partial filling Ͻ 1 and strong correlation U Ͼ 4t is ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The one-dimensional ͑1D͒ Hubbard model with partial filling Ͻ 1 and strong correlation U Ͼ 4t is approximated by a t-J model with real transfers t between adjacent occupied and empty sites, and virtual transfers J between adjacent spin-paired sites. Finite t-J models with Ͻ 1 preserve spin-charge separation in the atomic limit ͑J =0͒ for open boundary conditions, but not for periodic boundary conditions. The absolute magnetic susceptibility ͑T͒ of finite systems is found exactly and shown to converge to the infinite chain when k B T exceeds J. Strong orbital contributions to ͑T͒ are demonstrated in systems with t, J, and chosen to have identical ͑0͒ per electron, as known exactly for the 1D Hubbard model. Orbital contributions for Ͻ 1 preclude treating the spin susceptibility of partly filled bands in terms of = 1 systems such as Heisenberg spin chains, as assumed previously. Orbital contributions at = 0.6 are used to model the spin susceptibility of tetrathiafulvalene-tetracyanoquinodimethan above the metal-insulator transition, both at constant spacing along the stack and with a linear t͑T͒. The parameters at T ϳ 100 K are t = 0.15 eV and J =2t 2 / U = 0.053 eV, indicative of strong correlation U Ͼ 4t in this prototypical organic salt.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="c07bbe6a3760072fdfc327954cad66b7" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294848,"asset_id":126414868,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294848/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414868"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414868"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414868; 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Section A. Molecular Crystals and Liquid Crystals</span><span>, 1994</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">We have measured the temperature dependence of the intensity of the lowest energy two-photon abso...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">We have measured the temperature dependence of the intensity of the lowest energy two-photon absorption line in poly(di-nhexylsilane) and find that it does not change between ambient temperature and 14 K. The line width decreases by about a factor of three.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="9c8ec5db734569724c82ad55706212d5" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294854,"asset_id":126414867,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294854/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414867"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414867"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414867; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414865"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons"><img alt="Research paper thumbnail of Motion of Localized Triplet Excitons" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons">Motion of Localized Triplet Excitons</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1965</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">A theory is developed for exciton—phonon interactions in ionic molecular crystals showing triplet...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">A theory is developed for exciton—phonon interactions in ionic molecular crystals showing triplet-exciton magnetic resonance. By using a simple model for the phonon Hamiltonian it is shown that the triplet excitons tend to be localized, or ``self-trapped,&#39;&#39; and to move in a diffusional manner. The activation energy for diffusion is found to be essentially ½Λ, where Λ is the ``self-energy&#39;&#39; of the triplet exciton due to exciton—phonon interaction. It is suggested that the anomalous excess activation energy for exciton—exciton spin-exchange line broadening is ½Λ rather than the phonon-coupled exciton—exciton repulsion suggested previously. It is also shown that exciton creation and annihilation with the absorption and emission of phonons has no significant effect on the exciton magnetic resonance linewidths at low temperatures.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414865"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414865"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414865; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414865]").text(description); $(".js-view-count[data-work-id=126414865]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414865; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414865']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414865]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414865,"title":"Motion of Localized Triplet Excitons","internal_url":"https://www.academia.edu/126414865/Motion_of_Localized_Triplet_Excitons","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414864"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414864/Magnetic_Excitations_in_Charge_Transfer_Complexes_I_p_Phenylenediamine_Chloranil"><img alt="Research paper thumbnail of Magnetic Excitations in Charge-Transfer Complexes. I. p-Phenylenediamine–Chloranil" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414864/Magnetic_Excitations_in_Charge_Transfer_Complexes_I_p_Phenylenediamine_Chloranil">Magnetic Excitations in Charge-Transfer Complexes. I. p-Phenylenediamine–Chloranil</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1968</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electron magnetic resonance of single crystals of p-phenylenediamine–chloranil (PDC) at 160 M...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electron magnetic resonance of single crystals of p-phenylenediamine–chloranil (PDC) at 160 Mc/sec, 9.5, and 35 Gc/sec is reported. The thermally accessible (activation energy 0.13 ± 0.01 eV) magnetic excitations for the linear chains of exchange-coupled, alternately PD cation and chloranil anion radicals (S = 12) are described by a single, almost axially symmetric g factor, with g‖ = 2.0024 ± 0.0002, g⊥ = 2.0054 ± 0.0002, and | gx − gy | ∼ 0.0001. Temperature-dependent g-factor splittings are observed below 315°K, while a single, strongly exchange-narrowed line (width ∼ 250 mG) is observed above 315° for any orientation of the crystal. The angular dependence of the splittings below 270°K corresponds to three magnetically inequivalent, independent free-radical chains related to each other by a threefold axis parallel to the chain axis, with a 6° angle between the chain axis and the normal to the molecular planes of the radicals. The collapse of the splittings between 270° and 31...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414864"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414864"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414864; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414864]").text(description); $(".js-view-count[data-work-id=126414864]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414864; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414864']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414864]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414864,"title":"Magnetic Excitations in Charge-Transfer Complexes. 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Chem. Phys. 7 1, 3807 (1979)]" class="work-thumbnail" src="https://attachments.academia-assets.com/120294849/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414863/Erratum_The_noncrossing_rule_and_degeneracy_in_Hubbard_models_Cyclobutadiene_and_benzene_J_Chem_Phys_7_1_3807_1979_">Erratum: The noncrossing rule and degeneracy in Hubbard models: Cyclobutadiene and benzene [J. Chem. Phys. 7 1, 3807 (1979)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1980</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="ca1dac53837645f70d93a7a18a452935" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294849,"asset_id":126414863,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294849/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414863"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414863"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414863; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414863]").text(description); $(".js-view-count[data-work-id=126414863]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414863; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414863']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "ca1dac53837645f70d93a7a18a452935" } } $('.js-work-strip[data-work-id=126414863]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414863,"title":"Erratum: The noncrossing rule and degeneracy in Hubbard models: Cyclobutadiene and benzene [J. 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Chem. Phys. 9 0, 1067 (1989)]" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414861/Erratum_Valence_bond_approach_to_exact_nonlinear_optical_properties_of_conjugated_systems_J_Chem_Phys_9_0_1067_1989_">Erratum: Valence bond approach to exact nonlinear optical properties of conjugated systems [J. Chem. Phys. 9 0, 1067 (1989)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1990</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414861"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414861"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414861; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414861]").text(description); $(".js-view-count[data-work-id=126414861]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414861; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414861']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414861]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414861,"title":"Erratum: Valence bond approach to exact nonlinear optical properties of conjugated systems [J. Chem. Phys. 9 0, 1067 (1989)]","internal_url":"https://www.academia.edu/126414861/Erratum_Valence_bond_approach_to_exact_nonlinear_optical_properties_of_conjugated_systems_J_Chem_Phys_9_0_1067_1989_","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414860"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene"><img alt="Research paper thumbnail of Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene">Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1993</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">A Herzberg–Teller expansion for π electrons in the ground state of conjugated polymers identifies...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">A Herzberg–Teller expansion for π electrons in the ground state of conjugated polymers identifies quadratic electron–phonon (e–ph) contributions and suggests a σ+π reference force field F0 based on butadiene. Linear response theory then fixes linear e–ph coupling constants for the Raman shifts in polyacetylene (PA) due to π-electron fluctuations. The same coupling constants and the known isotopic dependences of the reference accurately give the Raman frequencies of (CD)x and (13CH)x; with a different susceptibility, F0 and the coupling constants also account for Raman modes of polyenes and for photo- or dopant-induced infrared modes of PA and its isotopes. We develop a general phenomenological approach for identifying modes coupled to π-electron fluctuations and show that both CCC and CCH bends are weakly active in PA. Linear and quadratic e–ph coupling constants and various susceptibilities are related to π-electron Hamiltonians, primarily to Hückel models and to Coulomb interactio...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414860"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414860"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414860; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414860]").text(description); $(".js-view-count[data-work-id=126414860]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414860; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414860']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414860]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414860,"title":"Electron–phonon coupling in conjugated polymers: Reference force field and transferable coupling constants for polyacetylene","internal_url":"https://www.academia.edu/126414860/Electron_phonon_coupling_in_conjugated_polymers_Reference_force_field_and_transferable_coupling_constants_for_polyacetylene","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414859"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene"><img alt="Research paper thumbnail of Electronic correlations and midgap absorption in polyacetylene" class="work-thumbnail" src="https://attachments.academia-assets.com/120294846/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene">Electronic correlations and midgap absorption in polyacetylene</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1983</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Electronic correlations are important when they lift degeneracies of Huckel models. Standard Pari...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Electronic correlations are important when they lift degeneracies of Huckel models. Standard Pariser–Parr–Pople (PPP) parameters split the degenerate midgap absorption of neutral solitons in undoped trans polyacetylene (CH)x. The dipole intensity goes entirely to the upper state close to the optical gap Eg. PPP correlations lower slightly the nondegenerate transition at Eg/2 of charged solitons, which consequently provide all the E∼Eg/2 intensity. Exact symmetries of correlated states and finite-chain computations are exploited in associating the midgap absorption of neat and lightly doped (CH)x entirely with charged solitons.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="332dd0020de4d5775cbb55c30214d241" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294846,"asset_id":126414859,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294846/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414859"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414859"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414859; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414859]").text(description); $(".js-view-count[data-work-id=126414859]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414859; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414859']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "332dd0020de4d5775cbb55c30214d241" } } $('.js-work-strip[data-work-id=126414859]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414859,"title":"Electronic correlations and midgap absorption in polyacetylene","internal_url":"https://www.academia.edu/126414859/Electronic_correlations_and_midgap_absorption_in_polyacetylene","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[{"id":120294846,"title":"","file_type":"pdf","scribd_thumbnail_url":"https://attachments.academia-assets.com/120294846/thumbnails/1.jpg","file_name":"ajp-jphyscol198344C393.pdf","download_url":"https://www.academia.edu/attachments/120294846/download_file","bulk_download_file_name":"Electronic_correlations_and_midgap_absor.pdf","bulk_download_url":"https://d1wqtxts1xzle7.cloudfront.net/120294846/ajp-jphyscol198344C393-libre.pdf?1734523227=\u0026response-content-disposition=attachment%3B+filename%3DElectronic_correlations_and_midgap_absor.pdf\u0026Expires=1739712236\u0026Signature=aNCG1qnk-4MZnwx9bj6vjSNr7nzbR3p08YxZiI62ZxScxmde15iHWfrxda9AaHMpnXIcyGbaMhXpnR1IgCUqQjDOJRvtvqD1oA1pVkSmnqHO187oPC0klqf2Q2tAKmVdGMoXQ0Z1hgvwRbYpA7kOcUwLAskMumK9h0sCt79t5ClwMNlcjzos8cjoaHPqLQKKP-4BwNIBgbAEQ520kWCYxxs16vuP8J1Q0QuNvc25zse9C6CSoGyP5hGeHG4kJ6gMij~wEtiz9EEXvpBA8buCyyndHB6x4ForfQQfAmFI3V4XwWEpcQLePilnOXJenfkVQOFLusipM7FVLYOR6roV~g__\u0026Key-Pair-Id=APKAJLOHF5GGSLRBV4ZA"}]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414857"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414857/Erratum_Second_hyperpolarizability_of_H%C3%BCckel_rings_Analytical_results_for_size_and_alternation_dependencies_J_Chem_Phys_99_9265_1993_"><img alt="Research paper thumbnail of Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. Chem. Phys. 99, 9265 (1993)]" class="work-thumbnail" src="https://attachments.academia-assets.com/120294847/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414857/Erratum_Second_hyperpolarizability_of_H%C3%BCckel_rings_Analytical_results_for_size_and_alternation_dependencies_J_Chem_Phys_99_9265_1993_">Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. Chem. Phys. 99, 9265 (1993)]</a></div><div class="wp-workCard_item"><span>The Journal of Chemical Physics</span><span>, 1994</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Due to a transcription error the second half of Eq. (A2) was inadvertently omitted. The complete ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Due to a transcription error the second half of Eq. (A2) was inadvertently omitted. The complete form is A-ea </J(k]±2'TrIN)-</J(k 1) (klk2/,ux/k3 k 4) = 4 sin('TrIN) cos 2 0"-3,k 1 ±2'TT!N°k 4 ,k 2 ea </J(k 2 ±2'TrIN)-</J(k 2) + 4 sin('TrIN) cos 2 Ok3,kl0k4,k2±2'TTIN' In addition, a sign error was detected in Eq. (Al) and the first boundary condition. The correct forms are and-ea (G/,ux/ kk)= 4 sin('TrIN) cos </J(k){Ok,-'TTI2+'TTIN+Ok,'TT/2-'TTIN}' Finally, the correct definition of the two double excited states used in (A3) is All of the equations, figures and conclusions in the main text are unaffected by these changes.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="4e9b7f06f686d1d7af9a0bd85a2fe0c8" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294847,"asset_id":126414857,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294847/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414857"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414857"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414857; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414857]").text(description); $(".js-view-count[data-work-id=126414857]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414857; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414857']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (true){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "4e9b7f06f686d1d7af9a0bd85a2fe0c8" } } $('.js-work-strip[data-work-id=126414857]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414857,"title":"Erratum: Second hyperpolarizability of Hückel rings: Analytical results for size and alternation dependencies [J. 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VB diagrams are a convenient many-electron basis for combining spin, point-group, and other symmetries in oligomers with a large but finite basis. Half-filled Hubbard or Pariser–Parr–Pople (PPP) models with 16 sites have ∼34.7×106 singlet diagrams. Improved DVB methods yield exact low-lying states of the 16-site polyene in C2h symmetry and of pyrene in D2h symmetry. Several generalizations of symmetry adaptation are necessary for large bases, including new rules for linearly independent basis vectors and an iterative method for Hamiltonian matrix elements that avoids overlap and inversion. The number and dimensions of the disjoint invariant subspaces Sm encountered in symmetry adaptation depend on the connectivity. D2h symmetry adaptation is much simpler for acenes than for pyrene, linear stilbene, or polyphenyls. Standard PPP parameters account well...</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414856"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414856"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414856; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414856]").text(description); $(".js-view-count[data-work-id=126414856]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414856; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414856']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414856]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414856,"title":"Correlated π-electronic states: Pyrene, 16-site polyene, and D2h symmetry adaptation","internal_url":"https://www.academia.edu/126414856/Correlated_%CF%80_electronic_states_Pyrene_16_site_polyene_and_D2h_symmetry_adaptation","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414855"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414855/Charge_redistribution_and_electronic_polarization_in_organic_molecular_crystals"><img alt="Research paper thumbnail of Charge redistribution and electronic polarization in organic molecular crystals" class="work-thumbnail" src="https://attachments.academia-assets.com/120294862/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414855/Charge_redistribution_and_electronic_polarization_in_organic_molecular_crystals">Charge redistribution and electronic polarization in organic molecular crystals</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2001</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electronic polarization of organic molecular crystals is obtained using the atom±atom polariz...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electronic polarization of organic molecular crystals is obtained using the atom±atom polarizability tensor and charge redistribution in addition to previous theory based on induced dipoles. The dielectric tensors of anthracene and perylenetetracarboxylic acid dianhydride (PTCDA) crystals are successfully related to molecular polarizabilities.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="f5310ea5675572ad7396144996c77fe8" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294862,"asset_id":126414855,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294862/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414855"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414855"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414855; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414854"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414854/Electronic_polarization_at_surfaces_and_thin_films_of_organic_molecular_crystals_PTCDA"><img alt="Research paper thumbnail of Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA" class="work-thumbnail" src="https://attachments.academia-assets.com/120294840/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414854/Electronic_polarization_at_surfaces_and_thin_films_of_organic_molecular_crystals_PTCDA">Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2002</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The electronic polarization energies, P = P+ + P−, of a PTCDA (perylenetetracarboxylic acid dianh...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The electronic polarization energies, P = P+ + P−, of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="9cb2ec923b424d3b8f2de1a17d42fa3a" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294840,"asset_id":126414854,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294840/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414854"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414854"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414854; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414853"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414853/Charge_separation_energy_in_films_of_%CF%80_conjugated_organic_molecules"><img alt="Research paper thumbnail of Charge-separation energy in films of π-conjugated organic molecules" class="work-thumbnail" src="https://attachments.academia-assets.com/120294852/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414853/Charge_separation_energy_in_films_of_%CF%80_conjugated_organic_molecules">Charge-separation energy in films of π-conjugated organic molecules</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2000</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Ž. Ž. We use inverse photoelectron spectroscopy IPES and ultraviolet photoelectron spectroscopy U...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Ž. Ž. We use inverse photoelectron spectroscopy IPES and ultraviolet photoelectron spectroscopy UPS to investigate Ž. unoccupied and occupied electronic states of five organic semiconductor materials: CuPc copper phthalocyanine , PTCDA Ž. Ž. Ž X X</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="7a7cd778621616a14f189d90390e7cfe" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294852,"asset_id":126414853,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294852/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414853"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414853"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414853; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414852"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" href="https://www.academia.edu/126414852/Compensation_temperature_in_molecularly_doped_polymers"><img alt="Research paper thumbnail of Compensation temperature in molecularly doped polymers" class="work-thumbnail" src="https://attachments.academia-assets.com/120294839/thumbnails/1.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" href="https://www.academia.edu/126414852/Compensation_temperature_in_molecularly_doped_polymers">Compensation temperature in molecularly doped polymers</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 2000</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">The origin of the compensation temperature T , at which the mobility of holes in molecularly dope...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">The origin of the compensation temperature T , at which the mobility of holes in molecularly doped polymers becomes 0 field-independent, is related to competition between positional or orientational disorder, which are treated explicitly, and energetic disorder, which is assumed to be Gaussian. Compensation is shown to occur for hopping rates with different intrinsic field dependencies by considering the strong-disorder limit. Mobility simulations with Marcus rates indicate low T 0 at low doping, as found in dilute systems.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><a id="6527a1bd8382284bd447183aca11de96" class="wp-workCard--action" rel="nofollow" data-click-track="profile-work-strip-download" data-download="{"attachment_id":120294839,"asset_id":126414852,"asset_type":"Work","button_location":"profile"}" href="https://www.academia.edu/attachments/120294839/download_file?s=profile"><span><i class="fa fa-arrow-down"></i></span><span>Download</span></a><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414852"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414852"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414852; 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$(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414851"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414851/Perylenes_and_polyenes_a_second_%CF%80_electron_approximation"><img alt="Research paper thumbnail of Perylenes and polyenes: a second π-electron approximation" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414851/Perylenes_and_polyenes_a_second_%CF%80_electron_approximation">Perylenes and polyenes: a second π-electron approximation</a></div><div class="wp-workCard_item"><span>Chemical Physics Letters</span><span>, 1997</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">ABSTRACT</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414851"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414851"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414851; 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Spin correlation alters the relation between TSP and the singlet–triplet gap, EST, from the free-fermion or mean-field (MF) result by 30%. Direct solution accounts for the transition, spin susceptibility and magnetization of a well-characterized chain of tetrathiafulvalene cation radicals. Strong sp–ph coupling is required for size convergence. Exact analysis conserves total spin, S, while only Sz is conserved in approximate treatments of spinless fermions in infinite chains.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414850"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414850"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414850; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414850]").text(description); $(".js-view-count[data-work-id=126414850]").attr('title', description).tooltip(); }); });</script></span></span><span><span class="percentile-widget hidden"><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 126414850; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-work-strip[data-work-id='126414850']"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></span></div><div id="work-strip-premium-row-container"></div></div></div><script> require.config({ waitSeconds: 90 })(["https://a.academia-assets.com/assets/wow_profile-a9bf3a2bc8c89fa2a77156577594264ee8a0f214d74241bc0fcd3f69f8d107ac.js","https://a.academia-assets.com/assets/work_edit-ad038b8c047c1a8d4fa01b402d530ff93c45fee2137a149a4a5398bc8ad67560.js"], function() { // from javascript_helper.rb var dispatcherData = {} if (false){ window.WowProfile.dispatcher = window.WowProfile.dispatcher || _.clone(Backbone.Events); dispatcherData = { dispatcher: window.WowProfile.dispatcher, downloadLinkId: "-1" } } $('.js-work-strip[data-work-id=126414850]').each(function() { if (!$(this).data('initialized')) { new WowProfile.WorkStripView({ el: this, workJSON: {"id":126414850,"title":"Real-space treatment of spin-Peierls transitions: Gap equation and magnetic crossover of the linear Heisenberg antiferromagnet","internal_url":"https://www.academia.edu/126414850/Real_space_treatment_of_spin_Peierls_transitions_Gap_equation_and_magnetic_crossover_of_the_linear_Heisenberg_antiferromagnet","owner_id":38442456,"coauthors_can_edit":true,"owner":{"id":38442456,"first_name":"Zoltan","middle_initials":null,"last_name":"Soos","page_name":"ZoltanSoos","domain_name":"independent","created_at":"2015-11-16T05:02:22.525-08:00","display_name":"Zoltan Soos","url":"https://independent.academia.edu/ZoltanSoos"},"attachments":[]}, dispatcherData: dispatcherData }); $(this).data('initialized', true); } }); $a.trackClickSource(".js-work-strip-work-link", "profile_work_strip") }); </script> <div class="js-work-strip profile--work_container" data-work-id="126414849"><div class="profile--work_thumbnail hidden-xs"><a class="js-work-strip-work-link" data-click-track="profile-work-strip-thumbnail" rel="nofollow" href="https://www.academia.edu/126414849/Spin_solitons_in_organic_charge_transfer_salts"><img alt="Research paper thumbnail of Spin solitons in organic charge-transfer salts" class="work-thumbnail" src="https://a.academia-assets.com/images/blank-paper.jpg" /></a></div><div class="wp-workCard wp-workCard_itemContainer"><div class="wp-workCard_item wp-workCard--title"><a class="js-work-strip-work-link text-gray-darker" data-click-track="profile-work-strip-title" rel="nofollow" href="https://www.academia.edu/126414849/Spin_solitons_in_organic_charge_transfer_salts">Spin solitons in organic charge-transfer salts</a></div><div class="wp-workCard_item"><span>Chemical Physics</span><span>, 2006</span></div><div class="wp-workCard_item"><span class="js-work-more-abstract-truncated">Organic charge-transfer (CT) salts that crystallize in face-to-face stacks of pi-electron donors ...</span><a class="js-work-more-abstract" data-broccoli-component="work_strip.more_abstract" data-click-track="profile-work-strip-more-abstract" href="javascript:;"><span> more </span><span><i class="fa fa-caret-down"></i></span></a><span class="js-work-more-abstract-untruncated hidden">Organic charge-transfer (CT) salts that crystallize in face-to-face stacks of pi-electron donors (D) and acceptors (A) are one-dimensional electronic systems with strong coupling to lattice and molecular vibrations. Peierls Hubbard models of CT salts resemble pi-electron theory of conjugated polymers, although transfer integrals t along mixed DA stacks are considerably smaller. Strong D and A yield Peierls systems with dimerized ground states of ion radicals, D+ and A-. Topological spin solitons separate regions of opposite dimerization, similarly to solitons in trans-polyacetylene, but are thermally accessible in ionic CT salts due to small t. Salts with still smaller t have Peierls transitions at TP &lt; 300 K to undimerized stacks. A Peierls Hubbard model, HCT, describes both types of salts and estimates of t are consistent with TP &lt; 300 K in some salts and spin solitons in others with higher TP. Electron paramagnetic resonance (epr) spectra of single crystals provide direct evidence for spin solitons and one-dimensional electronic states. Spin solitons and HCT resolve longstanding conflicts between vibrational and magnetic data that indicate dimerized stacks in several prototypical CT salts, while structural data point to undimerized stacks with large thermal ellipsoids. The low energy scale, availability of single crystals and diversity of CT salts offer opportunities for detailed modeling.</span></div><div class="wp-workCard_item wp-workCard--actions"><span class="work-strip-bookmark-button-container"></span><span class="wp-workCard--action visible-if-viewed-by-owner inline-block" style="display: none;"><span class="js-profile-work-strip-edit-button-wrapper profile-work-strip-edit-button-wrapper" data-work-id="126414849"><a class="js-profile-work-strip-edit-button" tabindex="0"><span><i class="fa fa-pencil"></i></span><span>Edit</span></a></span></span></div><div class="wp-workCard_item wp-workCard--stats"><span><span><span class="js-view-count view-count u-mr2x" data-work-id="126414849"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 126414849; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=126414849]").text(description); 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