Interpolation of diabatic potential energy surfaces

Interpolation of diabatic potential energy surfaces

A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2004-08, Vol.121 (6), p.2515-2527
Hauptverfasser: Evenhuis, Christian R, Collins, Michael A
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 2527
container_issue 6
container_start_page 2515
container_title The Journal of chemical physics
container_volume 121
creator Evenhuis, Christian R
Collins, Michael A
description A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy matrices and other complications that arise from the derivative coupling of electronic states. The method is tested by comparison with an analytic model for the two lowest energy states of H(3).
doi_str_mv 10.1063/1.1770756
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_66749212</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>66749212</sourcerecordid><originalsourceid>FETCH-LOGICAL-c281t-17189e52cdb5fa617bc80086f3c410b3278987e0a23107fd4dee6eede348c5b73</originalsourceid><addsrcrecordid>eNpFkM1KxDAURoMoTh1d-ALSleCi471Jm6RLGfwZGHCj65Cmt1LpNDVpF_P2Vqbg6uODw1kcxm4RNghSPOIGlQJVyDOWIOgyU7KEc5YAcMxKCXLFrmL8BgBUPL9kKyy4Rp3rhIldP1IYfGfH1vepb9K6tdV8XDr4kfqxtV1KPYWvYxqn0FhH8ZpdNLaLdLPsmn2-PH9s37L9--tu-7TP3GwfM1SoSyq4q6uisRJV5TSAlo1wOUIluNKlVgSWCwTV1HlNJIlqErl2RaXEmt2fvEPwPxPF0Rza6KjrbE9-ikZKlZcc-Qw-nEAXfIyBGjOE9mDD0SCYv0IGzVJoZu8W6VQdqP4nlyTiF0NFX4I</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>66749212</pqid></control><display><type>article</type><title>Interpolation of diabatic potential energy surfaces</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><creator>Evenhuis, Christian R ; Collins, Michael A</creator><creatorcontrib>Evenhuis, Christian R ; Collins, Michael A</creatorcontrib><description>A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy matrices and other complications that arise from the derivative coupling of electronic states. The method is tested by comparison with an analytic model for the two lowest energy states of H(3).</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.1770756</identifier><identifier>PMID: 15281848</identifier><language>eng</language><publisher>United States</publisher><ispartof>The Journal of chemical physics, 2004-08, Vol.121 (6), p.2515-2527</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c281t-17189e52cdb5fa617bc80086f3c410b3278987e0a23107fd4dee6eede348c5b73</citedby><cites>FETCH-LOGICAL-c281t-17189e52cdb5fa617bc80086f3c410b3278987e0a23107fd4dee6eede348c5b73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15281848$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Evenhuis, Christian R</creatorcontrib><creatorcontrib>Collins, Michael A</creatorcontrib><title>Interpolation of diabatic potential energy surfaces</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy matrices and other complications that arise from the derivative coupling of electronic states. The method is tested by comparison with an analytic model for the two lowest energy states of H(3).</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNpFkM1KxDAURoMoTh1d-ALSleCi471Jm6RLGfwZGHCj65Cmt1LpNDVpF_P2Vqbg6uODw1kcxm4RNghSPOIGlQJVyDOWIOgyU7KEc5YAcMxKCXLFrmL8BgBUPL9kKyy4Rp3rhIldP1IYfGfH1vepb9K6tdV8XDr4kfqxtV1KPYWvYxqn0FhH8ZpdNLaLdLPsmn2-PH9s37L9--tu-7TP3GwfM1SoSyq4q6uisRJV5TSAlo1wOUIluNKlVgSWCwTV1HlNJIlqErl2RaXEmt2fvEPwPxPF0Rza6KjrbE9-ikZKlZcc-Qw-nEAXfIyBGjOE9mDD0SCYv0IGzVJoZu8W6VQdqP4nlyTiF0NFX4I</recordid><startdate>20040808</startdate><enddate>20040808</enddate><creator>Evenhuis, Christian R</creator><creator>Collins, Michael A</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20040808</creationdate><title>Interpolation of diabatic potential energy surfaces</title><author>Evenhuis, Christian R ; Collins, Michael A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c281t-17189e52cdb5fa617bc80086f3c410b3278987e0a23107fd4dee6eede348c5b73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Evenhuis, Christian R</creatorcontrib><creatorcontrib>Collins, Michael A</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Evenhuis, Christian R</au><au>Collins, Michael A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Interpolation of diabatic potential energy surfaces</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2004-08-08</date><risdate>2004</risdate><volume>121</volume><issue>6</issue><spage>2515</spage><epage>2527</epage><pages>2515-2527</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy matrices and other complications that arise from the derivative coupling of electronic states. The method is tested by comparison with an analytic model for the two lowest energy states of H(3).</abstract><cop>United States</cop><pmid>15281848</pmid><doi>10.1063/1.1770756</doi><tpages>13</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2004-08, Vol.121 (6), p.2515-2527
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_66749212
source AIP Journals Complete; AIP Digital Archive
title Interpolation of diabatic potential energy surfaces
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T00%3A34%3A25IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Interpolation%20of%20diabatic%20potential%20energy%20surfaces&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Evenhuis,%20Christian%20R&rft.date=2004-08-08&rft.volume=121&rft.issue=6&rft.spage=2515&rft.epage=2527&rft.pages=2515-2527&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.1770756&rft_dat=%3Cproquest_cross%3E66749212%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=66749212&rft_id=info:pmid/15281848&rfr_iscdi=true