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class="vector-pinnable-header-toggle-button vector-pinnable-header-pin-button" data-event-name="pinnable-header.vector-toc.pin">vii külgpaanile</button> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-unpin-button" data-event-name="pinnable-header.vector-toc.unpin">peida</button> </div> <ul class="vector-toc-contents" id="mw-panel-toc-list"> <li id="toc-mw-content-text" class="vector-toc-list-item vector-toc-level-1"> <a href="#" class="vector-toc-link"> <div class="vector-toc-text">Algus</div> </a> </li> <li id="toc-Meetodid" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Meetodid"> <div class="vector-toc-text"> <span class="vector-toc-numb">1</span> <span>Meetodid</span> </div> </a> <button aria-controls="toc-Meetodid-sublist" class="cdx-button cdx-button--weight-quiet cdx-button--icon-only vector-toc-toggle"> <span class="vector-icon mw-ui-icon-wikimedia-expand"></span> <span>Lülita ümber alaosa "Meetodid"</span> </button> <ul id="toc-Meetodid-sublist" class="vector-toc-list"> <li id="toc-Molekulaarmehaanika" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Molekulaarmehaanika"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.1</span> <span>Molekulaarmehaanika</span> </div> </a> <ul id="toc-Molekulaarmehaanika-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Ab_initio_meetodid" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Ab_initio_meetodid"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.2</span> <span><i>Ab initio</i> meetodid</span> </div> </a> <ul id="toc-Ab_initio_meetodid-sublist" class="vector-toc-list"> <li id="toc-Hartree-Focki_teooria" class="vector-toc-list-item vector-toc-level-3"> <a class="vector-toc-link" href="#Hartree-Focki_teooria"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.2.1</span> <span>Hartree-Focki teooria</span> </div> </a> <ul id="toc-Hartree-Focki_teooria-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Tihedusfunktsionaali_teooria_(DFT)" class="vector-toc-list-item vector-toc-level-3"> <a class="vector-toc-link" href="#Tihedusfunktsionaali_teooria_(DFT)"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.2.2</span> <span>Tihedusfunktsionaali teooria (DFT)</span> </div> </a> <ul id="toc-Tihedusfunktsionaali_teooria_(DFT)-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Poolempiirilised_meetodid" class="vector-toc-list-item vector-toc-level-3"> <a class="vector-toc-link" href="#Poolempiirilised_meetodid"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.2.3</span> <span>Poolempiirilised meetodid</span> </div> </a> <ul id="toc-Poolempiirilised_meetodid-sublist" class="vector-toc-list"> </ul> </li> </ul> </li> </ul> </li> <li id="toc-Täpsus" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Täpsus"> <div class="vector-toc-text"> <span class="vector-toc-numb">2</span> <span>Täpsus</span> </div> </a> <ul id="toc-Täpsus-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Rakendusalad" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Rakendusalad"> <div class="vector-toc-text"> <span class="vector-toc-numb">3</span> <span>Rakendusalad</span> </div> </a> <ul id="toc-Rakendusalad-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Viited" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Viited"> <div class="vector-toc-text"> <span class="vector-toc-numb">4</span> <span>Viited</span> </div> </a> <ul id="toc-Viited-sublist" class="vector-toc-list"> </ul> </li> </ul> </div> </div> </nav> </div> </div> <div class="mw-content-container"> <main id="content" class="mw-body"> <header class="mw-body-header vector-page-titlebar"> <nav aria-label="Sisukord" class="vector-toc-landmark"> <div id="vector-page-titlebar-toc" class="vector-dropdown vector-page-titlebar-toc vector-button-flush-left" > <input type="checkbox" id="vector-page-titlebar-toc-checkbox" role="button" aria-haspopup="true" data-event-name="ui.dropdown-vector-page-titlebar-toc" class="vector-dropdown-checkbox " aria-label="Lülita sisukord ümber" > <label id="vector-page-titlebar-toc-label" for="vector-page-titlebar-toc-checkbox" class="vector-dropdown-label cdx-button cdx-button--fake-button cdx-button--fake-button--enabled cdx-button--weight-quiet cdx-button--icon-only " aria-hidden="true" ><span class="vector-icon mw-ui-icon-listBullet mw-ui-icon-wikimedia-listBullet"></span> <span class="vector-dropdown-label-text">Lülita sisukord ümber</span> </label> <div class="vector-dropdown-content"> <div id="vector-page-titlebar-toc-unpinned-container" class="vector-unpinned-container"> </div> </div> </div> </nav> <h1 id="firstHeading" class="firstHeading mw-first-heading"><span class="mw-page-title-main">Arvutuskeemia</span></h1> <div id="p-lang-btn" class="vector-dropdown mw-portlet mw-portlet-lang" > <input type="checkbox" id="p-lang-btn-checkbox" role="button" aria-haspopup="true" data-event-name="ui.dropdown-p-lang-btn" class="vector-dropdown-checkbox mw-interlanguage-selector" aria-label="Mine teises keeles artiklisse. Saadaval 48 keeles" > <label id="p-lang-btn-label" for="p-lang-btn-checkbox" class="vector-dropdown-label cdx-button cdx-button--fake-button cdx-button--fake-button--enabled cdx-button--weight-quiet cdx-button--action-progressive mw-portlet-lang-heading-48" aria-hidden="true" ><span class="vector-icon mw-ui-icon-language-progressive mw-ui-icon-wikimedia-language-progressive"></span> <span class="vector-dropdown-label-text">48 keelt</span> </label> <div class="vector-dropdown-content"> <div class="vector-menu-content"> <ul class="vector-menu-content-list"> <li class="interlanguage-link interwiki-ar mw-list-item"><a href="https://ar.wikipedia.org/wiki/%D9%83%D9%8A%D9%85%D9%8A%D8%A7%D8%A1_%D8%AD%D8%A7%D8%B3%D9%88%D8%A8%D9%8A%D8%A9" title="كيمياء حاسوبية – araabia" lang="ar" hreflang="ar" data-title="كيمياء حاسوبية" data-language-autonym="العربية" data-language-local-name="araabia" class="interlanguage-link-target"><span>العربية</span></a></li><li class="interlanguage-link interwiki-ast mw-list-item"><a href="https://ast.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional – astuuria" lang="ast" hreflang="ast" data-title="Química computacional" data-language-autonym="Asturianu" data-language-local-name="astuuria" class="interlanguage-link-target"><span>Asturianu</span></a></li><li class="interlanguage-link interwiki-id mw-list-item"><a href="https://id.wikipedia.org/wiki/Kimia_komputasi" title="Kimia komputasi – indoneesia" lang="id" hreflang="id" data-title="Kimia komputasi" data-language-autonym="Bahasa Indonesia" data-language-local-name="indoneesia" class="interlanguage-link-target"><span>Bahasa Indonesia</span></a></li><li class="interlanguage-link interwiki-bn mw-list-item"><a href="https://bn.wikipedia.org/wiki/%E0%A6%AA%E0%A6%B0%E0%A6%BF%E0%A6%97%E0%A6%A3%E0%A6%A8%E0%A6%BE%E0%A6%AE%E0%A7%82%E0%A6%B2%E0%A6%95_%E0%A6%B0%E0%A6%B8%E0%A6%BE%E0%A6%AF%E0%A6%BC%E0%A6%A8" title="পরিগণনামূলক রসায়ন – bengali" lang="bn" hreflang="bn" data-title="পরিগণনামূলক রসায়ন" data-language-autonym="বাংলা" data-language-local-name="bengali" class="interlanguage-link-target"><span>বাংলা</span></a></li><li class="interlanguage-link interwiki-zh-min-nan mw-list-item"><a href="https://zh-min-nan.wikipedia.org/wiki/K%C3%A8-s%C7%B9g_ho%C3%A0-ha%CC%8Dk" title="Kè-sǹg hoà-ha̍k – lõunamini" lang="nan" hreflang="nan" data-title="Kè-sǹg hoà-ha̍k" data-language-autonym="閩南語 / Bân-lâm-gú" data-language-local-name="lõunamini" class="interlanguage-link-target"><span>閩南語 / Bân-lâm-gú</span></a></li><li class="interlanguage-link interwiki-bg mw-list-item"><a href="https://bg.wikipedia.org/wiki/%D0%98%D0%B7%D1%87%D0%B8%D1%81%D0%BB%D0%B8%D1%82%D0%B5%D0%BB%D0%BD%D0%B0_%D1%85%D0%B8%D0%BC%D0%B8%D1%8F" title="Изчислителна химия – bulgaaria" lang="bg" hreflang="bg" data-title="Изчислителна химия" data-language-autonym="Български" data-language-local-name="bulgaaria" class="interlanguage-link-target"><span>Български</span></a></li><li class="interlanguage-link interwiki-ca mw-list-item"><a href="https://ca.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional – katalaani" lang="ca" hreflang="ca" data-title="Química computacional" data-language-autonym="Català" data-language-local-name="katalaani" class="interlanguage-link-target"><span>Català</span></a></li><li class="interlanguage-link interwiki-cs mw-list-item"><a href="https://cs.wikipedia.org/wiki/V%C3%BDpo%C4%8Detn%C3%AD_chemie" title="Výpočetní chemie – tšehhi" lang="cs" hreflang="cs" data-title="Výpočetní chemie" data-language-autonym="Čeština" data-language-local-name="tšehhi" class="interlanguage-link-target"><span>Čeština</span></a></li><li class="interlanguage-link interwiki-el mw-list-item"><a href="https://el.wikipedia.org/wiki/%CE%A5%CF%80%CE%BF%CE%BB%CE%BF%CE%B3%CE%B9%CF%83%CF%84%CE%B9%CE%BA%CE%AE_%CF%87%CE%B7%CE%BC%CE%B5%CE%AF%CE%B1" title="Υπολογιστική χημεία – kreeka" lang="el" hreflang="el" data-title="Υπολογιστική χημεία" data-language-autonym="Ελληνικά" data-language-local-name="kreeka" class="interlanguage-link-target"><span>Ελληνικά</span></a></li><li class="interlanguage-link interwiki-en badge-Q17437798 badge-goodarticle mw-list-item" title="hea artikkel"><a href="https://en.wikipedia.org/wiki/Computational_chemistry" title="Computational chemistry – inglise" lang="en" hreflang="en" data-title="Computational chemistry" data-language-autonym="English" data-language-local-name="inglise" class="interlanguage-link-target"><span>English</span></a></li><li class="interlanguage-link interwiki-es mw-list-item"><a href="https://es.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional – hispaania" lang="es" hreflang="es" data-title="Química computacional" data-language-autonym="Español" data-language-local-name="hispaania" class="interlanguage-link-target"><span>Español</span></a></li><li class="interlanguage-link interwiki-eo mw-list-item"><a href="https://eo.wikipedia.org/wiki/Komputika_kemio" title="Komputika kemio – esperanto" lang="eo" hreflang="eo" data-title="Komputika kemio" data-language-autonym="Esperanto" data-language-local-name="esperanto" class="interlanguage-link-target"><span>Esperanto</span></a></li><li class="interlanguage-link interwiki-eu mw-list-item"><a href="https://eu.wikipedia.org/wiki/Kimika_konputazional" title="Kimika konputazional – baski" lang="eu" hreflang="eu" data-title="Kimika konputazional" data-language-autonym="Euskara" data-language-local-name="baski" class="interlanguage-link-target"><span>Euskara</span></a></li><li class="interlanguage-link interwiki-fa mw-list-item"><a href="https://fa.wikipedia.org/wiki/%D8%B4%DB%8C%D9%85%DB%8C_%D9%85%D8%AD%D8%A7%D8%B3%D8%A8%D8%A7%D8%AA%DB%8C" title="شیمی محاسباتی – pärsia" lang="fa" hreflang="fa" data-title="شیمی محاسباتی" data-language-autonym="فارسی" data-language-local-name="pärsia" class="interlanguage-link-target"><span>فارسی</span></a></li><li class="interlanguage-link interwiki-fr mw-list-item"><a href="https://fr.wikipedia.org/wiki/Chimie_num%C3%A9rique" title="Chimie numérique – prantsuse" lang="fr" hreflang="fr" data-title="Chimie numérique" data-language-autonym="Français" data-language-local-name="prantsuse" class="interlanguage-link-target"><span>Français</span></a></li><li class="interlanguage-link interwiki-ko mw-list-item"><a href="https://ko.wikipedia.org/wiki/%EA%B3%84%EC%82%B0%ED%99%94%ED%95%99" title="계산화학 – korea" lang="ko" hreflang="ko" data-title="계산화학" data-language-autonym="한국어" data-language-local-name="korea" class="interlanguage-link-target"><span>한국어</span></a></li><li class="interlanguage-link interwiki-hy mw-list-item"><a href="https://hy.wikipedia.org/wiki/%D5%80%D5%A1%D5%B7%D5%BE%D5%B8%D5%B2%D5%A1%D5%AF%D5%A1%D5%B6_%D6%84%D5%AB%D5%B4%D5%AB%D5%A1" title="Հաշվողական քիմիա – armeenia" lang="hy" hreflang="hy" data-title="Հաշվողական քիմիա" data-language-autonym="Հայերեն" data-language-local-name="armeenia" class="interlanguage-link-target"><span>Հայերեն</span></a></li><li class="interlanguage-link interwiki-hi mw-list-item"><a href="https://hi.wikipedia.org/wiki/%E0%A4%85%E0%A4%AD%E0%A4%BF%E0%A4%95%E0%A4%B2%E0%A4%A8%E0%A4%BE%E0%A4%A4%E0%A5%8D%E0%A4%AE%E0%A4%95_%E0%A4%B0%E0%A4%B8%E0%A4%BE%E0%A4%AF%E0%A4%A8" title="अभिकलनात्मक रसायन – hindi" lang="hi" hreflang="hi" data-title="अभिकलनात्मक रसायन" data-language-autonym="हिन्दी" data-language-local-name="hindi" class="interlanguage-link-target"><span>हिन्दी</span></a></li><li class="interlanguage-link interwiki-hr mw-list-item"><a href="https://hr.wikipedia.org/wiki/Ra%C4%8Dunska_kemija" title="Računska kemija – horvaadi" lang="hr" hreflang="hr" data-title="Računska kemija" data-language-autonym="Hrvatski" data-language-local-name="horvaadi" class="interlanguage-link-target"><span>Hrvatski</span></a></li><li class="interlanguage-link interwiki-io mw-list-item"><a href="https://io.wikipedia.org/wiki/Informatikala_kemio" title="Informatikala kemio – ido" lang="io" hreflang="io" data-title="Informatikala kemio" data-language-autonym="Ido" data-language-local-name="ido" class="interlanguage-link-target"><span>Ido</span></a></li><li class="interlanguage-link interwiki-it mw-list-item"><a href="https://it.wikipedia.org/wiki/Chimica_computazionale" title="Chimica computazionale – itaalia" lang="it" hreflang="it" data-title="Chimica computazionale" data-language-autonym="Italiano" data-language-local-name="itaalia" class="interlanguage-link-target"><span>Italiano</span></a></li><li class="interlanguage-link interwiki-he mw-list-item"><a href="https://he.wikipedia.org/wiki/%D7%9B%D7%99%D7%9E%D7%99%D7%94_%D7%97%D7%99%D7%A9%D7%95%D7%91%D7%99%D7%AA" title="כימיה חישובית – heebrea" lang="he" hreflang="he" data-title="כימיה חישובית" data-language-autonym="עברית" data-language-local-name="heebrea" class="interlanguage-link-target"><span>עברית</span></a></li><li class="interlanguage-link interwiki-hu mw-list-item"><a href="https://hu.wikipedia.org/wiki/Sz%C3%A1m%C3%ADt%C3%B3g%C3%A9pes_k%C3%A9mia" title="Számítógépes kémia – ungari" lang="hu" hreflang="hu" data-title="Számítógépes kémia" data-language-autonym="Magyar" data-language-local-name="ungari" class="interlanguage-link-target"><span>Magyar</span></a></li><li class="interlanguage-link interwiki-mn mw-list-item"><a href="https://mn.wikipedia.org/wiki/%D0%A2%D0%BE%D0%BE%D1%86%D0%BE%D0%BE%D0%BB%D0%BB%D1%8B%D0%BD_%D1%85%D0%B8%D0%BC%D0%B8" title="Тооцооллын хими – mongoli" lang="mn" hreflang="mn" data-title="Тооцооллын хими" data-language-autonym="Монгол" data-language-local-name="mongoli" class="interlanguage-link-target"><span>Монгол</span></a></li><li class="interlanguage-link interwiki-nl mw-list-item"><a href="https://nl.wikipedia.org/wiki/Computationele_chemie" title="Computationele chemie – hollandi" lang="nl" hreflang="nl" data-title="Computationele chemie" data-language-autonym="Nederlands" data-language-local-name="hollandi" class="interlanguage-link-target"><span>Nederlands</span></a></li><li class="interlanguage-link interwiki-ja mw-list-item"><a href="https://ja.wikipedia.org/wiki/%E8%A8%88%E7%AE%97%E5%8C%96%E5%AD%A6" title="計算化学 – jaapani" lang="ja" hreflang="ja" data-title="計算化学" data-language-autonym="日本語" data-language-local-name="jaapani" class="interlanguage-link-target"><span>日本語</span></a></li><li class="interlanguage-link interwiki-uz mw-list-item"><a href="https://uz.wikipedia.org/wiki/Hisoblash_kimyosi" title="Hisoblash kimyosi – usbeki" lang="uz" hreflang="uz" data-title="Hisoblash kimyosi" data-language-autonym="Oʻzbekcha / ўзбекча" data-language-local-name="usbeki" class="interlanguage-link-target"><span>Oʻzbekcha / ўзбекча</span></a></li><li class="interlanguage-link interwiki-pa mw-list-item"><a href="https://pa.wikipedia.org/wiki/%E0%A8%95%E0%A9%B0%E0%A8%AA%E0%A8%BF%E0%A8%8A%E0%A8%9F%E0%A9%87%E0%A8%B8%E0%A8%BC%E0%A8%A8%E0%A8%B2_%E0%A8%B0%E0%A8%B8%E0%A8%BE%E0%A8%87%E0%A8%A3_%E0%A8%B5%E0%A8%BF%E0%A8%97%E0%A8%BF%E0%A8%86%E0%A8%A8" title="ਕੰਪਿਊਟੇਸ਼ਨਲ ਰਸਾਇਣ ਵਿਗਿਆਨ – pandžabi" lang="pa" hreflang="pa" data-title="ਕੰਪਿਊਟੇਸ਼ਨਲ ਰਸਾਇਣ ਵਿਗਿਆਨ" data-language-autonym="ਪੰਜਾਬੀ" data-language-local-name="pandžabi" class="interlanguage-link-target"><span>ਪੰਜਾਬੀ</span></a></li><li class="interlanguage-link interwiki-pl mw-list-item"><a href="https://pl.wikipedia.org/wiki/Chemia_obliczeniowa" title="Chemia obliczeniowa – poola" lang="pl" hreflang="pl" data-title="Chemia obliczeniowa" data-language-autonym="Polski" data-language-local-name="poola" class="interlanguage-link-target"><span>Polski</span></a></li><li class="interlanguage-link interwiki-pt mw-list-item"><a href="https://pt.wikipedia.org/wiki/Qu%C3%ADmica_computacional" title="Química computacional – portugali" lang="pt" hreflang="pt" 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üksuse juurde [g]" accesskey="g"><span>Andmeüksus</span></a></li> </ul> </div> </div> </div> </div> </div> </div> </nav> </div> </div> </div> <div class="vector-column-end"> <div class="vector-sticky-pinned-container"> <nav class="vector-page-tools-landmark" aria-label="Lehekülje tööriistad"> <div id="vector-page-tools-pinned-container" class="vector-pinned-container"> </div> </nav> <nav class="vector-appearance-landmark" aria-label="Ilme"> <div id="vector-appearance-pinned-container" class="vector-pinned-container"> <div id="vector-appearance" class="vector-appearance vector-pinnable-element"> <div class="vector-pinnable-header vector-appearance-pinnable-header vector-pinnable-header-pinned" data-feature-name="appearance-pinned" data-pinnable-element-id="vector-appearance" data-pinned-container-id="vector-appearance-pinned-container" data-unpinned-container-id="vector-appearance-unpinned-container" > <div class="vector-pinnable-header-label">Ilme</div> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-pin-button" data-event-name="pinnable-header.vector-appearance.pin">vii külgpaanile</button> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-unpin-button" data-event-name="pinnable-header.vector-appearance.unpin">peida</button> </div> </div> </div> </nav> </div> </div> <div id="bodyContent" class="vector-body" aria-labelledby="firstHeading" data-mw-ve-target-container> <div class="vector-body-before-content"> <div class="mw-indicators"> </div> <div id="siteSub" class="noprint">Allikas: Vikipeedia</div> </div> <div id="contentSub"><div id="mw-content-subtitle"></div></div> <div id="mw-content-text" class="mw-body-content"><div class="mw-content-ltr mw-parser-output" lang="et" dir="ltr"><p><b>Arvutuskeemia</b> on teoreetilise <a href="/wiki/Keemia" title="Keemia">keemia</a> haru, mis püüab lahendada keemia probleeme <a href="/wiki/Arvutisimulatsioon" title="Arvutisimulatsioon">arvutisimulatsioonide</a> abil. <a href="/wiki/Aatom" title="Aatom">Aatomid</a> koosnevad positiivselt laetud <a href="/wiki/Aatomituum" title="Aatomituum">tuumast</a> ja negatiivselt laetud <a href="/wiki/Elektron" title="Elektron">elektronidest</a>. <a href="/wiki/Keemiline_element" title="Keemiline element">Keemilistel elementidel</a> on kindel elektronide arv ja tuumalaeng. <a href="/wiki/Molekul" title="Molekul">Molekulid</a> koosnevad aatomitest ning erinevad üksteisest nende paigutuse ja sisalduvate elementide poolest. Seetõttu on arvutuste tegemiseks mõistlik lähtuda molekulist kui tuumade ja elektronide komplektist.<sup id="cite_ref-Jensen_1-0" class="reference"><a href="#cite_note-Jensen-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> Arvutuskeemia tugineb <a href="/wiki/Statistika" title="Statistika">statistikale</a>, <a href="/wiki/Algoritm" title="Algoritm">matemaatilistele lahendusskeemidele</a>, <a href="/wiki/Mudel" title="Mudel">teoreetilistele mudelitele</a> ja kiiresti arenevale <a href="/wiki/Arvutusj%C3%B5udlus" title="Arvutusjõudlus">arvutusjõudlusele</a>. Selle abil uuritakse molekuli omadusi, struktuuride stabiilsust, füüsikalisi protsesse ning nähtusi, mida eksperimentaalselt võib olla keerukas või majanduslikult ebapraktiline määrata.<sup id="cite_ref-xiwOM_2-0" class="reference"><a href="#cite_note-xiwOM-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Meetodid">Meetodid</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=1" title="Muuda alaosa "Meetodid"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=1" title="Muuda alaosa "Meetodid" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Kõige olulisemateks meetoditeks arvutuskeemias on <i>ab initio</i>, molekulaarmehaanika ja poolempiirilised meetodid.<sup id="cite_ref-:1_3-0" class="reference"><a href="#cite_note-:1-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading3"><h3 id="Molekulaarmehaanika">Molekulaarmehaanika</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=2" title="Muuda alaosa "Molekulaarmehaanika"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=2" title="Muuda alaosa "Molekulaarmehaanika" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Erinevalt mõningatest teistest arvutuskeemia meetoditest ei käsitle molekulaarmehaanika elektrone ega tuumasid eraldi, vaid väikseimaks ühikuks on aatom. Aatomid on omavahel seotud <a href="/wiki/Keemiline_side" title="Keemiline side">sidemetega</a>, mis tuleb erinevalt <i>ab initio</i> meetoditest täpsustada. Neid võib vaadelda <a href="/wiki/Vedru" title="Vedru">vedruna</a>, millel on sideme tüübist sõltuv pikkus ja <a href="/wiki/J%C3%A4ikus" title="Jäikus">jäikus</a>. Lisaks kasutab molekulaarmehaanika ära asjaolu, et molekulid koosnevad sarnastest fragmentidest. Näiteks kõikides <a href="/wiki/S%C3%BCsivesinikud" title="Süsivesinikud">süsivesinikes</a> tihtiesinev C-H side on ühendites pikkusega 1,06–1,10 Å ning võrreldavate jõukonstantidega.<sup id="cite_ref-Jensen_1-1" class="reference"><a href="#cite_note-Jensen-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> </p><p>Molekulaarmehaanikas kirjeldatakse <a href="/wiki/Energia" title="Energia">energiat</a> aatomite <a href="/wiki/Koordinaadis%C3%BCsteem" title="Koordinaadisüsteem">koordinaatide</a> <a href="/wiki/Funktsioon_(matemaatika)" title="Funktsioon (matemaatika)">funktsioonina</a>, kuhu sobitatakse eksperimentaalseid või täpsemast arvutuskeemia meetodist saadud andmeid. Vältides <a href="/wiki/Kvantmehaanika" title="Kvantmehaanika">kvantmehaanika</a> teooriast tulenevaid võrrandeid, võimaldab selline käsitlus leida süsteemi energia ainult <a href="/wiki/Klassikaline_mehaanika" title="Klassikaline mehaanika">klassikalist mehaanikat</a> kasutades. Jõuvälja energia avaldub selles mudelis kui <sup id="cite_ref-Jensen_1-2" class="reference"><a href="#cite_note-Jensen-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> </p> <dl><dd><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E=E_{str}+E_{bend}+E_{tors}+E_{vdw}+E_{el}+E_{cross}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mi>E</mi> <mo>=</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>s</mi> <mi>t</mi> <mi>r</mi> </mrow> </msub> <mo>+</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>b</mi> <mi>e</mi> <mi>n</mi> <mi>d</mi> </mrow> </msub> <mo>+</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>t</mi> <mi>o</mi> <mi>r</mi> <mi>s</mi> </mrow> </msub> <mo>+</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>v</mi> <mi>d</mi> <mi>w</mi> </mrow> </msub> <mo>+</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>e</mi> <mi>l</mi> </mrow> </msub> <mo>+</mo> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>c</mi> <mi>r</mi> <mi>o</mi> <mi>s</mi> <mi>s</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E=E_{str}+E_{bend}+E_{tors}+E_{vdw}+E_{el}+E_{cross}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/9e7fcff6695b12e2502e528a9496d7a32cda0689" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:46.972ex; height:2.509ex;" alt="{\displaystyle E=E_{str}+E_{bend}+E_{tors}+E_{vdw}+E_{el}+E_{cross}}"></span> , kus</dd></dl> <ul><li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mi>E</mi> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/4232c9de2ee3eec0a9c0a19b15ab92daa6223f9b" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:1.776ex; height:2.176ex;" alt="{\displaystyle E}"></span> on molekuli energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{str}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>s</mi> <mi>t</mi> <mi>r</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{str}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/1bec1a0f0d886a65b84c20c576eab9b0efa9916b" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:4.054ex; height:2.509ex;" alt="{\displaystyle E_{str}}"></span> on sideme venitamise energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{bend}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>b</mi> <mi>e</mi> <mi>n</mi> <mi>d</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{bend}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/4eaa8d3e9ca68a6fa61d70af2001e2dcc1bf440a" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:5.265ex; height:2.509ex;" alt="{\displaystyle E_{bend}}"></span> on sideme painutamise (aatomitevahelise nurga muutmise) energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{tors}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>t</mi> <mi>o</mi> <mi>r</mi> <mi>s</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{tors}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/7b783b95331dd705060e4c17199e052e108e4fef" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:4.851ex; height:2.509ex;" alt="{\displaystyle E_{tors}}"></span> on sideme väänamise energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{vdw}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>v</mi> <mi>d</mi> <mi>w</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{vdw}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/b140e0fca0d388307b6d723e46e8e5a0617d08a6" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:4.781ex; height:2.509ex;" alt="{\displaystyle E_{vdw}}"></span> on <a href="/wiki/Van_der_Waalsi_j%C3%B5ud" title="Van der Waalsi jõud">van der Waalsi</a> jõudude energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{el}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>e</mi> <mi>l</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{el}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/e2b1a273aa1a67c1a40819f3e186eba2601487fc" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:3.204ex; height:2.509ex;" alt="{\displaystyle E_{el}}"></span> on <a href="/wiki/Elektrostaatika" title="Elektrostaatika">elektrostaatiline</a> energia,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{cross}}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <msub> <mi>E</mi> <mrow class="MJX-TeXAtom-ORD"> <mi>c</mi> <mi>r</mi> <mi>o</mi> <mi>s</mi> <mi>s</mi> </mrow> </msub> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E_{cross}}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/50724607908701571e3c6b35e9c7ec1fedd30aee" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:5.74ex; height:2.509ex;" alt="{\displaystyle E_{cross}}"></span> hindab toodud energiate omavahelist mõju.</li></ul> <p>Selle meetodi peamisteks eelisteks on kiirus, mistõttu on võimalik selle abil arvutada suuri süsteeme, ning <a href="/wiki/Molekulaard%C3%BCnaamika" title="Molekulaardünaamika">molekulaardünaamika</a> simulatsioonide läbiviimine, mis teiste meetodite korral võib osutuda liiga kulukaks ja aeganõudvaks. Heade <a href="/wiki/Parameeter" title="Parameeter">parameetrite</a> olemasolul võivad selle meetodi tulemused osutuda küllaltki täpseteks.<sup id="cite_ref-:1_3-1" class="reference"><a href="#cite_note-:1-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading3"><h3 id="Ab_initio_meetodid"><i>Ab initio</i> meetodid</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=3" title="Muuda alaosa "Ab initio meetodid"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=3" title="Muuda alaosa "Ab initio meetodid" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p><i>Ab initio</i>'ks (ladina keeles algusest) nimetatakse kvantmehaanikale tuginevaid arvutuskeemia meetodeid, mis ei kasuta eksperimentaalsetest andmetest tulenevaid parameetreid. Tuginedes ainult <a href="/wiki/F%C3%BC%C3%BCsikakonstant" title="Füüsikakonstant">füüsikalistele konstantidele</a> ja aatomituumade asukohtadele, püüavad need meetodid leida molekuli statsionaarse oleku energia ja teisi omadusi. Selleks lahendatakse lihtsustuste abil <a href="/wiki/Schr%C3%B6dingeri_v%C3%B5rrand" title="Schrödingeri võrrand">Schrödingeri võrrand</a> <span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {\hat {H}} \Psi =E\Psi }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mo>⁡</mo> <mi mathvariant="normal">Ψ</mi> <mo>=</mo> <mi>E</mi> <mi mathvariant="normal">Ψ</mi> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {\hat {H}} \Psi =E\Psi }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/41d87fe1003ee9a5ba8c9faf848ee2dcc5ef4fcf" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:10.621ex; height:2.843ex;" alt="{\displaystyle \operatorname {\hat {H}} \Psi =E\Psi }"></span> , kus </p> <ul><li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {\hat {H}} }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {\hat {H}} }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/b670e28c068873e2149689062bddb2fcaac8191c" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:1.743ex; height:2.843ex;" alt="{\displaystyle \operatorname {\hat {H}} }"></span> on <a href="/wiki/Operaator_(matemaatika)" title="Operaator (matemaatika)">operaator</a>, mille võib omakorda jagada <span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {\hat {H}} =\operatorname {{\hat {H}}_{el}} +\operatorname {{\hat {H}}_{tuum}} +\operatorname {{\hat {H}}_{el-tuum}} }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mo>=</mo> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">l</mi> </mrow> </msub> </mrow> <mo>+</mo> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">t</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">m</mi> </mrow> </msub> </mrow> <mo>+</mo> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">l</mi> <mtext>-</mtext> <mi mathvariant="normal">t</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">m</mi> </mrow> </msub> </mrow> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {\hat {H}} =\operatorname {{\hat {H}}_{el}} +\operatorname {{\hat {H}}_{tuum}} +\operatorname {{\hat {H}}_{el-tuum}} }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/20794b8d192443a7d8d7732e50e3ab1f947cac8b" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:26.528ex; height:3.176ex;" alt="{\displaystyle \operatorname {\hat {H}} =\operatorname {{\hat {H}}_{el}} +\operatorname {{\hat {H}}_{tuum}} +\operatorname {{\hat {H}}_{el-tuum}} }"></span>, kus <span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {{\hat {H}}_{el}} }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">l</mi> </mrow> </msub> </mrow> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {{\hat {H}}_{el}} }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/3653861f3c5036d958294427238a3176cd809d84" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:3.163ex; height:3.176ex;" alt="{\displaystyle \operatorname {{\hat {H}}_{el}} }"></span> arvestab elektronide liikumist ja vastastikmõju, <span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {{\hat {H}}_{tuum}} }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">t</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">m</mi> </mrow> </msub> </mrow> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {{\hat {H}}_{tuum}} }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/8bc8695b6c95af58dcda5e5b43c421bcd4f2ad1a" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:5.812ex; height:3.176ex;" alt="{\displaystyle \operatorname {{\hat {H}}_{tuum}} }"></span> tuumade liikumist ja vastastikmõju ning <span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \operatorname {{\hat {H}}_{el-tuum}} }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mrow class="MJX-TeXAtom-OP MJX-fixedlimits"> <msub> <mrow class="MJX-TeXAtom-ORD"> <mrow class="MJX-TeXAtom-ORD"> <mover> <mi mathvariant="normal">H</mi> <mo stretchy="false">^</mo> </mover> </mrow> </mrow> <mrow class="MJX-TeXAtom-ORD"> <mi mathvariant="normal">e</mi> <mi mathvariant="normal">l</mi> <mtext>-</mtext> <mi mathvariant="normal">t</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">u</mi> <mi mathvariant="normal">m</mi> </mrow> </msub> </mrow> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \operatorname {{\hat {H}}_{el-tuum}} }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/6252bff7b7ed7855586d5c9a5f7e68b82250ef25" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:7.547ex; height:3.176ex;" alt="{\displaystyle \operatorname {{\hat {H}}_{el-tuum}} }"></span> elektronide ja tuumade vastastikmõju,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle \Psi }"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mi mathvariant="normal">Ψ</mi> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle \Psi }</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/f5471531a3fe80741a839bc98d49fae862a6439a" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:1.808ex; height:2.176ex;" alt="{\displaystyle \Psi }"></span> on <a href="/wiki/Lainefunktsioon" title="Lainefunktsioon">lainefunktsioon</a>,</li> <li><span class="mwe-math-element"><span class="mwe-math-mathml-inline mwe-math-mathml-a11y" style="display: none;"><math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E}"> <semantics> <mrow class="MJX-TeXAtom-ORD"> <mstyle displaystyle="true" scriptlevel="0"> <mi>E</mi> </mstyle> </mrow> <annotation encoding="application/x-tex">{\displaystyle E}</annotation> </semantics> </math></span><img src="https://wikimedia.org/api/rest_v1/media/math/render/svg/4232c9de2ee3eec0a9c0a19b15ab92daa6223f9b" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:1.776ex; height:2.176ex;" alt="{\displaystyle E}"></span> on energia väärtus kvantkeemilise standardoleku suhtes.<sup id="cite_ref-:0_4-0" class="reference"><a href="#cite_note-:0-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup></li></ul> <div class="mw-heading mw-heading4"><h4 id="Hartree-Focki_teooria">Hartree-Focki teooria</h4><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=4" title="Muuda alaosa "Hartree-Focki teooria"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=4" title="Muuda alaosa "Hartree-Focki teooria" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Üheks <i>ab initio</i> meetodiks on Hartree-Focki teooria. See tugineb sõltumatute osakeste mudelile, mille kohaselt võib ühe elektroni liikumist lugeda teiste elektronide liikumisest sõltumatuks. Selline lähenemine võimaldab hinnata ainult elektronide keskmist vastastikmõju ega arvesta liikumise korrelatsiooni. Molekuli lainefunktsioon leitakse variatsioonimeetodiga elektronide lainefunktsioone kombineerides. Kombinatsioon, mille korral on süsteemi energia kõige madalam, loetakse molekuli lainefunktsiooni parimaks lähendiks.<sup id="cite_ref-Jensen_1-3" class="reference"><a href="#cite_note-Jensen-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading4"><h4 id="Tihedusfunktsionaali_teooria_(DFT)"><span id="Tihedusfunktsionaali_teooria_.28DFT.29"></span>Tihedusfunktsionaali teooria (DFT)</h4><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=5" title="Muuda alaosa "Tihedusfunktsionaali teooria (DFT)"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=5" title="Muuda alaosa "Tihedusfunktsionaali teooria (DFT)" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p><a href="/wiki/Tihedusfunktsionaali_teooria" title="Tihedusfunktsionaali teooria">Tihedusfunktsionaali teooria</a> põhineb molekuli lainefunktsiooni asemel elektrontiheduse leidmisel, millest leitakse süsteemi elektroonne energia. See teooria võimaldab paremini arvesse võtta elektronide omavahelisi vastastikmõjusid, mis avab võimaluse saada paremaid tulemusi. Samuti lubab elektrontiheduse kasutamine lainefunktsiooni asemel vähendada arvutustel kasutatavate koordinaatide arvu mitmeaatomilise süsteemi jaoks. Lainefunktsioonide korral väljendatakse N elektronist koosnevat süsteemi 3N koordinaadiga, samal ajal kui elektrontiheduse funktsiooni jaoks on vaja kolme koordinaati.<sup id="cite_ref-4fmBH_5-0" class="reference"><a href="#cite_note-4fmBH-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading4"><h4 id="Poolempiirilised_meetodid">Poolempiirilised meetodid</h4><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=6" title="Muuda alaosa "Poolempiirilised meetodid"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=6" title="Muuda alaosa "Poolempiirilised meetodid" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Poolempiirilised meetodid põhinevad Hartree-Focki teoorial, kuid kasutavad arvutustes varem leitud parameetreid ning lihtsustavad arvutuskäiku osade <a href="/wiki/Integraal" title="Integraal">integraalide</a> ligikaudsel väärtustamisel või arvutamata jätmisel. Selline lähenemisviis võimaldab arvutada suuremaid süsteeme ja kui meetod on parametriseeritud sarnase süsteemi andmete alusel, siis võivad ka tulemused olla üpris head.<sup id="cite_ref-:1_3-2" class="reference"><a href="#cite_note-:1-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading2"><h2 id="Täpsus"><span id="T.C3.A4psus"></span>Täpsus</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=7" title="Muuda alaosa "Täpsus"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=7" title="Muuda alaosa "Täpsus" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Arvutuskeemias tehtavad simulatsioonid ja arvutused on täpsed ainult kindla piirini. Kvantmehaanikast tuntud Schrödingeri võrrandit on võimalik analüütiliselt lahendada ainult <a href="/wiki/Vesinik" title="Vesinik">vesiniku</a> aatomi jaoks. Seetõttu tuleb molekuli lainefunktsiooni leidmiseks kasutada variatsiooni- või häiritusmeetodit, mis nõuavad mitmeid iteratsioone ja suurt arvutusjõudlust. Näiteks variatsioonimeetodi korral leitakse <a href="/wiki/Lainefunktsioon" title="Lainefunktsioon">lainefunktsiooniks</a> esmalt mingi proovifunktsioon meelevaldsete parameetritega (Monte Carlo meetod). Iteratsioonide käigus hakkab programm otsitavaid parameetreid asendama kindla protseduuri alusel. Leides parameetrid, mille korral on süsteemi energia minimaalne, loetakse saadud lainefunktsioon süsteemi tegeliku lainefunktsiooni parimaks lähendiks.<sup id="cite_ref-:0_4-1" class="reference"><a href="#cite_note-:0-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> </p><p>Tulemuste kooskõla eksperimentaalsete mõõtmistega mõjutab ka see, et arvutustes tehakse mitmeid lihtsustusi. Näiteks jäetakse arvestamata mõningad vastastikmõjud või kasutatakse eelnevalt leitud parameetreid arvutuste kiirendamiseks.<sup id="cite_ref-:0_4-2" class="reference"><a href="#cite_note-:0-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> </p><p>Molekulide energiaid arvutades püütakse saavutada keemiline täpsus, milleks on vähem kui üks kilokalor mooli kohta. See võimaldab teha korrektseid ennustusi süsteemi kohta, sest sellesse suurusjärku jäävad kõige nõrgemad <a href="/wiki/Van_der_Waalsi_j%C3%B5ud" title="Van der Waalsi jõud">molekulidevahelised toimed</a>. Sageli seostub suurem täpsus arvutustes täiendava ajalise ning arvutusressursi kuluga, mistõttu sageli püütakse leida kesktee arvutusliku täpsuse ja kulu vahel.<sup id="cite_ref-Ca05A_6-0" class="reference"><a href="#cite_note-Ca05A-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading2"><h2 id="Rakendusalad">Rakendusalad</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=8" title="Muuda alaosa "Rakendusalad"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=8" title="Muuda alaosa "Rakendusalad" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Arvutuskeemia leiab kasutust:<sup id="cite_ref-:0_4-3" class="reference"><a href="#cite_note-:0-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> </p> <ul><li>eksperimentides, kus katselised mõõtmised võivad olla aeganõudvad, või neid pole võimalik teha, sest uuritav süsteem on liialt ebapüsiv või veel sünteesimata;</li> <li>biomolekulide ja ensüümide seostumise uurimisel ravimite arendustöös;</li> <li>molekuli konformeeride energiate määramisel;</li> <li>reaktsioonikineetika ja reaktsioonimehhanismide analüüsimisel;</li> <li>ühendite tasakaaluliste struktuuride määramisel;</li> <li>uute materjalide väljatöötamisel, kus soovitud omadustega aine leidmine eksperimentaalsete mõõtmistega oleks väga kulukas. Esmalt <a href="/wiki/Valim" title="Valim">valimi</a> analüüsimine arvutuskeemia meetoditega ning seejärel lubavate ainete uurimine eksperimentaalselt võimaldab vähendada kulusid.</li></ul> <div class="mw-heading mw-heading2"><h2 id="Viited">Viited</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Arvutuskeemia&veaction=edit&section=9" title="Muuda alaosa "Viited"" class="mw-editsection-visualeditor"><span>muuda</span></a><span class="mw-editsection-divider"> | </span><a href="/w/index.php?title=Arvutuskeemia&action=edit&section=9" title="Muuda alaosa "Viited" lähteteksti"><span>muuda lähteteksti</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="reflist" style="list-style-type: decimal;"> <div class="mw-references-wrap"><ol class="references"> <li id="cite_note-Jensen-1"><span class="mw-cite-backlink">↑ <sup><a href="#cite_ref-Jensen_1-0">1,0</a></sup> <sup><a href="#cite_ref-Jensen_1-1">1,1</a></sup> <sup><a href="#cite_ref-Jensen_1-2">1,2</a></sup> <sup><a href="#cite_ref-Jensen_1-3">1,3</a></sup></span> <span class="reference-text"><style data-mw-deduplicate="TemplateStyles:r6066747">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free a,.mw-parser-output .citation .cs1-lock-free a{background:linear-gradient(transparent,transparent),url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited a,.mw-parser-output .id-lock-registration a,.mw-parser-output .citation .cs1-lock-limited a,.mw-parser-output .citation .cs1-lock-registration a{background:linear-gradient(transparent,transparent),url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription a,.mw-parser-output .citation .cs1-lock-subscription a{background:linear-gradient(transparent,transparent),url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:linear-gradient(transparent,transparent),url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:#d33}.mw-parser-output .cs1-visible-error{color:#d33}.mw-parser-output .cs1-maint{display:none;color:#3a3;margin-left:0.3em}.mw-parser-output .cs1-format{font-size:95%}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}</style><cite id="CITEREFJensen,_F.2007" class="citation book cs1">Jensen, F. (2007). <i>Introduction to computational chemistry</i>. John Wiley & Sons. Lk 1–5,22–24,80–87.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Introduction+to+computational+chemistry&rft.pages=1-5%2C22-24%2C80-87&rft.pub=John+Wiley+%26+Sons&rft.date=2007&rft.au=Jensen%2C+F.&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span></span> </li> <li id="cite_note-xiwOM-2"><span class="mw-cite-backlink"><a href="#cite_ref-xiwOM_2-0">↑</a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r6066747"><cite id="CITEREFAmerican_Chemical_Society" class="citation web cs1">American Chemical Society. <a rel="nofollow" class="external text" href="https://www.acs.org/content/acs/en/careers/college-to-career/chemistry-careers/computational-chemistry.html">"Computational Chemistry"</a><span class="reference-accessdate">. Vaadatud 25.11.2017</span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=unknown&rft.btitle=Computational+Chemistry&rft.au=American+Chemical+Society&rft_id=https%3A%2F%2Fwww.acs.org%2Fcontent%2Facs%2Fen%2Fcareers%2Fcollege-to-career%2Fchemistry-careers%2Fcomputational-chemistry.html&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span></span> </li> <li id="cite_note-:1-3"><span class="mw-cite-backlink">↑ <sup><a href="#cite_ref-:1_3-0">3,0</a></sup> <sup><a href="#cite_ref-:1_3-1">3,1</a></sup> <sup><a href="#cite_ref-:1_3-2">3,2</a></sup></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r6066747"><cite id="CITEREFTAU_Computational_Chemistry_Laboratory" class="citation web cs1">TAU Computational Chemistry Laboratory. <a rel="nofollow" class="external text" href="https://www.tau.ac.il/~ephraim/intro2comp.pdf">"Introduction to Computational Chemistry Laboratory"</a> <span class="cs1-format">(PDF)</span><span class="reference-accessdate">. Vaadatud 25.11.2017</span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=unknown&rft.btitle=Introduction+to+Computational+Chemistry+Laboratory&rft.au=TAU+Computational+Chemistry+Laboratory&rft_id=https%3A%2F%2Fwww.tau.ac.il%2F~ephraim%2Fintro2comp.pdf&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span></span> </li> <li id="cite_note-:0-4"><span class="mw-cite-backlink">↑ <sup><a href="#cite_ref-:0_4-0">4,0</a></sup> <sup><a href="#cite_ref-:0_4-1">4,1</a></sup> <sup><a href="#cite_ref-:0_4-2">4,2</a></sup> <sup><a href="#cite_ref-:0_4-3">4,3</a></sup></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r6066747"><cite id="CITEREFCramer,_C._J.2013" class="citation book cs1">Cramer, C. J. (2013). <i>Essentials of computational chemistry: theories and models</i>. John Wiley & Sons. Lk 5–12,106–110,165–166.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Essentials+of+computational+chemistry%3A+theories+and+models&rft.pages=5-12%2C106-110%2C165-166&rft.pub=John+Wiley+%26+Sons&rft.date=2013&rft.au=Cramer%2C+C.+J.&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span></span> </li> <li id="cite_note-4fmBH-5"><span class="mw-cite-backlink"><a href="#cite_ref-4fmBH_5-0">↑</a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r6066747"><cite id="CITEREFDreizler,_R._M.;_Gross,_E._K._V.1990" class="citation book cs1">Dreizler, R. M.; Gross, E. K. V. (1990). <i>Density Functional Theory</i>. Springer. Lk 1–3.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Density+Functional+Theory&rft.pages=1-3&rft.pub=Springer&rft.date=1990&rft.au=Dreizler%2C+R.+M.%3B+Gross%2C+E.+K.+V.&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span><span class="cs1-maint citation-comment"><code class="cs1-code">{{<a href="/wiki/Mall:Raamatuviide" title="Mall:Raamatuviide">raamatuviide</a>}}</code>: CS1 hooldus: mitu nime: autorite loend (<a href="/wiki/Kategooria:CS1_hooldus:_mitu_nime:_autorite_loend" title="Kategooria:CS1 hooldus: mitu nime: autorite loend">link</a>)</span></span> </li> <li id="cite_note-Ca05A-6"><span class="mw-cite-backlink"><a href="#cite_ref-Ca05A_6-0">↑</a></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r6066747"><cite id="CITEREFRamachandran,_K.;_Deepa,_G.;_Namboori,_K.2008" class="citation book cs1">Ramachandran, K.; Deepa, G.; Namboori, K. (2008). <i>Computational chemistry and molecular modeling: principles and applications</i>. Springer Science & Business Media. Lk 4.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=book&rft.btitle=Computational+chemistry+and+molecular+modeling%3A+principles+and+applications&rft.pages=4&rft.pub=Springer+Science+%26+Business+Media&rft.date=2008&rft.au=Ramachandran%2C+K.%3B+Deepa%2C+G.%3B+Namboori%2C+K.&rfr_id=info%3Asid%2Fet.wikipedia.org%3AArvutuskeemia" class="Z3988"></span><span class="cs1-maint citation-comment"><code class="cs1-code">{{<a href="/wiki/Mall:Raamatuviide" title="Mall:Raamatuviide">raamatuviide</a>}}</code>: CS1 hooldus: mitu nime: autorite loend (<a href="/wiki/Kategooria:CS1_hooldus:_mitu_nime:_autorite_loend" title="Kategooria:CS1 hooldus: mitu nime: autorite loend">link</a>)</span></span> </li> </ol></div></div>    </div><noscript><img src="https://login.wikimedia.org/wiki/Special:CentralAutoLogin/start?useformat=desktop&type=1x1&usesul3=0" alt="" width="1" height="1" style="border: none; position: absolute;"></noscript> <div class="printfooter" data-nosnippet="">Pärit leheküljelt "<a dir="ltr" href="https://et.wikipedia.org/w/index.php?title=Arvutuskeemia&oldid=6001051">https://et.wikipedia.org/w/index.php?title=Arvutuskeemia&oldid=6001051</a>"</div></div> <div id="catlinks" class="catlinks" data-mw="interface"><div id="mw-normal-catlinks" class="mw-normal-catlinks"><a href="/wiki/Eri:Kategooriad" title="Eri:Kategooriad">Kategooria</a>: <ul><li><a href="/wiki/Kategooria:Keemia" title="Kategooria:Keemia">Keemia</a></li></ul></div><div id="mw-hidden-catlinks" class="mw-hidden-catlinks mw-hidden-cats-hidden">Peidetud kategooria: <ul><li><a href="/wiki/Kategooria:CS1_hooldus:_mitu_nime:_autorite_loend" title="Kategooria:CS1 hooldus: mitu nime: autorite loend">CS1 hooldus: mitu nime: autorite loend</a></li></ul></div></div> </div> </main> </div> <div class="mw-footer-container"> <footer id="footer" class="mw-footer" > <ul id="footer-info"> <li id="footer-info-lastmod"> Selle lehekülje viimane muutmine: 23:34, 29. november 2021.</li> <li id="footer-info-copyright">Tekst on kasutatav vastavalt Creative Commonsi litsentsile "<a rel="nofollow" class="external text" href="https://creativecommons.org/licenses/by-sa/4.0/deed.et">Autorile viitamine + jagamine samadel tingimustel</a>"; sellele võivad lisanduda täiendavad tingimused. 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