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Energy decomposition analysis of covalent bonds and intermolecular interactions | The Journal of Chemical Physics | AIP Publishing
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js-linked-name stats-author-info-trigger" href="javascript:;">Peifeng Su</a><span class="al-author-delim">; </span> <div class="al-author-info-wrap arrow-up stats-author-info-panel"> <div class="info-card-author authorInfo_ArticleTopInfo"> <div class="name-role-wrap"> <div class="info-card-name"> Peifeng Su </div> </div> <div class="info-card-affilitation"> <div class="aff">Department of Chemistry, <div class="institution">University of Nebraska-Lincoln</div>, Nebraska 68504, <div class="country">USA</div></div> </div> <div class="info-card-search-label"> Search for other works by this author on: </div> <div class="info-card-search info-card-search-internal"> <a href="/search-results?f_AllAuthors=Peifeng+Su" rel="nofollow">This Site</a> </div> <div class="info-card-search info-card-search-pubmed"> <a href="http://www.ncbi.nlm.nih.gov/pubmed?cmd=search&term=Peifeng Su">PubMed</a> </div> <div class="info-card-search info-card-search-google"> <a 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</div> <div class="info-card-search info-card-search-pubmed"> <a href="http://www.ncbi.nlm.nih.gov/pubmed?cmd=search&term=Hui Li">PubMed</a> </div> <div class="info-card-search info-card-search-google"> <a href="http://scholar.google.com/scholar?q=author:"Hui Li"">Google Scholar</a> </div> </div> </div> </div> </div> </div> <div class="widget-EditorInformation widget-instance-ArticleTopInfo_EditorInformation"> </div> <div class="wi-crossmark-button"> <script src="https://crossmark-cdn.crossref.org/widget/v2.0/widget.js"></script> <a href="javascript:;" class="stats-crossmark-updates" data-target="crossmark"> <img src="https://crossmark-cdn.crossref.org/widget/v2.0/logos/CROSSMARK_Color_horizontal.svg" width="150" alt="Crossmark: Check for Updates" /> </a> </div> <div class="js-author-expand-collapse-metadata-wrap author-expand-collapse-metadata-wrap stats-article-metadata-trigger-wrap"> <a href="javascript:;" class="js-expand-collapse-metadata author-expand-collapse-metadata 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Electronic mail: <a href="mailto:hli4@unl.edu" target="_blank">hli4@unl.edu</a>.</p></div> </div> </div> </div> </div> <div class="pub-history-wrap clearfix"> <div class="pub-history-row clearfix"> <div class="ww-citation-primary"><em>J. Chem. Phys.</em> 131, 014102 (2009)</div> </div> <div class="pub-history-row citation-wrap-row clearfix"> <div class="ww-citation-wrap-doi"> <div class="citation-doi"> <a href="https://doi.org/10.1063/1.3159673">https://doi.org/10.1063/1.3159673</a> </div> </div> <div class="ww-citation-history-wrap js-history-dropdown-wrap"> <a href="javascript:;" class="history-label js-history-dropdown-trigger"> <span>Article history</span><i class="icon-history-small"></i> </a> <div class="ww-history js-history-entries-wrap"> <div class="history-entry"> <div class="wi-state">Received:</div> <div class="wi-date">April 10 2009</div> </div> <div class="history-entry"> <div class="wi-state">Accepted:</div> <div class="wi-date">June 08 2009</div> </div> </div> </div> </div> </div> </div> </div> <script> $(document).ready(function () { $('.article-top-widget').on('click', '.ati-toggle-trigger', function () { $(this).find('.icon-general-add, .icon-minus').toggleClass('icon-minus icon-general-add'); 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<input type="hidden" name="js-hfArticleLinksReferencesDoiRegex" id="js-hfArticleLinksReferencesDoiRegex" value="" /> <div class="module-widget"> <div class="widget-items" data-widgetname="ArticleFulltext"> <div id="79720344" class="article-section-wrapper js-article-section js-content-section " data-section-parent-id="0"> <section class="abstract"><p>An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock (HF) (restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF) wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calculation is decomposed into electrostatic, exchange, repulsion, and polarization terms. Dispersion energy is obtained from second-order Møller–Plesset perturbation theory and coupled-cluster methods such as CCSD and CCSD(T). Similar to the HF methods, Kohn–Sham density functional interaction energy is decomposed into electrostatic, exchange, repulsion, polarization, and dispersion terms. Tests on various systems show that this algorithm is simple and robust. Insights are provided by the energy decomposition analysis into <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mtext>H</mtext><mn>2</mn></msub></mrow></math></span>, methane C–H, and ethane C–C covalent bond formation, <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>CH</mtext></mrow><mn>3</mn></msub><msub><mrow><mtext>CH</mtext></mrow><mn>3</mn></msub></mrow></math></span> internal rotation barrier, water, ammonia, ammonium, and hydrogen fluoride hydrogen bonding, van der Waals interaction, DNA base pair formation, <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>BH</mtext></mrow><mn>3</mn></msub><msub><mrow><mtext>NH</mtext></mrow><mn>3</mn></msub></mrow></math></span> and <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>BH</mtext></mrow><mn>3</mn></msub><mtext>CO</mtext></mrow></math></span> coordinate bond formation, Cu-ligand interactions, as well as LiF, LiCl, NaF, and NaCl ionic interactions.</p></section> </div> <div class="article-metadata-panel clearfix rs_skip"> <div class="widget-SolrResourceMetadata widget-instance-ContentMetadata_ArticleFulltext_Article"> <div class="content-metadata-taxonomies"> <div class="content-metadata"> <div class="content-metadata-taxonomies-title">Topics</div> <a href="/jcp/search-results?page=1&tax=C1763C2724">Moller-Plesset perturbation theory</a><span>,</span> <a href="/jcp/search-results?page=1&tax=C1763P1140">Coupled-cluster methods</a><span>,</span> <a href="/jcp/search-results?page=1&tax=C1763P1282">Density functional theory</a><span>,</span> <a href="/jcp/search-results?page=1&tax=C1763P1772">Exchange interactions</a><span>,</span> <a href="/jcp/search-results?page=1&tax=C1763P5367">Self consistent field methods</a><span>,</span> <a href="/jcp/search-results?page=1&tax=P2163P1388">Dispersion</a><span>,</span> <a href="/jcp/search-results?page=1&tax=P2163P1665">Electrostatics</a><span>,</span> <a href="/jcp/search-results?page=1&tax=P4547P2759">Intermolecular forces</a><span>,</span> <a href="/jcp/search-results?page=1&tax=P4547P5965">Supramolecular assembly</a><span>,</span> <a href="/jcp/search-results?page=1&tax=P4547P797">Chemical bonding</a> </div> </div> </div> </div> <h2 scrollto-destination="79720505" id="79720505" data-section-title="REFERENCES" class="backreferences-title jumplink-heading">REFERENCES</h2> <div class=""> <div id="79720505" class="article-section-wrapper js-article-section js-content-section " data-section-parent-id="0"> <div class="ref-list js-splitview-ref-list"><div data-content-id="c1" xmlns:helper="urn:XsltStringHelper"><div class="ref false"><div class="ref-content "><span class="label title-label">1.</span><div class="citation mixed-citation"><span class="name string-name"><div class="given-names">A. 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