On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations becom...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1981-06, Vol.74 (12), p.6849-6856
Hauptverfasser: Lengsfield, Byron H., Jafri, Jawed A., Phillips, Donald H., Bauschlicher, Charles W.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 6856
container_issue 12
container_start_page 6849
container_title The Journal of chemical physics
container_volume 74
creator Lengsfield, Byron H.
Jafri, Jawed A.
Phillips, Donald H.
Bauschlicher, Charles W.
description Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O+2 and OF are also presented.
doi_str_mv 10.1063/1.441093
format Article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_441093</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_441093</sourcerecordid><originalsourceid>FETCH-LOGICAL-c206t-215d61d65a79775d5f3ce87c5914633e6beb0123fefa74e897d646894fbe7b0a3</originalsourceid><addsrcrecordid>eNotkLFOwzAURS0EEqEg8QkeWVLeix07HlEFFKlSF5gYIsexW6PErmx34O-hlOkO99w7HELuEZYIgj3iknMExS5IhdCpWgoFl6QCaLBWAsQ1ucn5CwBQNrwin9tAy97SY7Y0OmpiSjYfYhh92NGYBl_0lKk_Q0ZP5jjp4mM4wSGGmMo-7mLQEy1Jh-z_ujnONpR8S67c79re_eeCfLw8v6_W9Wb7-rZ62tSmAVHqBttR4ChaLZWU7dg6ZmwnTauQC8asGOwA2DBnnZbcdkqOgotOcTdYOYBmC_Jw_jUp5pys6w_Jzzp99wj9SUqP_VkK-wHJXFVC</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>On the use of corresponding orbitals in the calculation of nonorthogonal transition moments</title><source>AIP Digital Archive</source><creator>Lengsfield, Byron H. ; Jafri, Jawed A. ; Phillips, Donald H. ; Bauschlicher, Charles W.</creator><creatorcontrib>Lengsfield, Byron H. ; Jafri, Jawed A. ; Phillips, Donald H. ; Bauschlicher, Charles W.</creatorcontrib><description>Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O+2 and OF are also presented.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.441093</identifier><language>eng</language><ispartof>The Journal of chemical physics, 1981-06, Vol.74 (12), p.6849-6856</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c206t-215d61d65a79775d5f3ce87c5914633e6beb0123fefa74e897d646894fbe7b0a3</citedby><cites>FETCH-LOGICAL-c206t-215d61d65a79775d5f3ce87c5914633e6beb0123fefa74e897d646894fbe7b0a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Lengsfield, Byron H.</creatorcontrib><creatorcontrib>Jafri, Jawed A.</creatorcontrib><creatorcontrib>Phillips, Donald H.</creatorcontrib><creatorcontrib>Bauschlicher, Charles W.</creatorcontrib><title>On the use of corresponding orbitals in the calculation of nonorthogonal transition moments</title><title>The Journal of chemical physics</title><description>Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O+2 and OF are also presented.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1981</creationdate><recordtype>article</recordtype><recordid>eNotkLFOwzAURS0EEqEg8QkeWVLeix07HlEFFKlSF5gYIsexW6PErmx34O-hlOkO99w7HELuEZYIgj3iknMExS5IhdCpWgoFl6QCaLBWAsQ1ucn5CwBQNrwin9tAy97SY7Y0OmpiSjYfYhh92NGYBl_0lKk_Q0ZP5jjp4mM4wSGGmMo-7mLQEy1Jh-z_ujnONpR8S67c79re_eeCfLw8v6_W9Wb7-rZ62tSmAVHqBttR4ChaLZWU7dg6ZmwnTauQC8asGOwA2DBnnZbcdkqOgotOcTdYOYBmC_Jw_jUp5pys6w_Jzzp99wj9SUqP_VkK-wHJXFVC</recordid><startdate>19810615</startdate><enddate>19810615</enddate><creator>Lengsfield, Byron H.</creator><creator>Jafri, Jawed A.</creator><creator>Phillips, Donald H.</creator><creator>Bauschlicher, Charles W.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19810615</creationdate><title>On the use of corresponding orbitals in the calculation of nonorthogonal transition moments</title><author>Lengsfield, Byron H. ; Jafri, Jawed A. ; Phillips, Donald H. ; Bauschlicher, Charles W.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c206t-215d61d65a79775d5f3ce87c5914633e6beb0123fefa74e897d646894fbe7b0a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1981</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lengsfield, Byron H.</creatorcontrib><creatorcontrib>Jafri, Jawed A.</creatorcontrib><creatorcontrib>Phillips, Donald H.</creatorcontrib><creatorcontrib>Bauschlicher, Charles W.</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lengsfield, Byron H.</au><au>Jafri, Jawed A.</au><au>Phillips, Donald H.</au><au>Bauschlicher, Charles W.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>On the use of corresponding orbitals in the calculation of nonorthogonal transition moments</atitle><jtitle>The Journal of chemical physics</jtitle><date>1981-06-15</date><risdate>1981</risdate><volume>74</volume><issue>12</issue><spage>6849</spage><epage>6856</epage><pages>6849-6856</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O+2 and OF are also presented.</abstract><doi>10.1063/1.441093</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 1981-06, Vol.74 (12), p.6849-6856
issn 0021-9606
1089-7690
language eng
recordid cdi_crossref_primary_10_1063_1_441093
source AIP Digital Archive
title On the use of corresponding orbitals in the calculation of nonorthogonal transition moments
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-28T12%3A24%3A44IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=On%20the%20use%20of%20corresponding%20orbitals%20in%20the%20calculation%20of%20nonorthogonal%20transition%20moments&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Lengsfield,%20Byron%20H.&rft.date=1981-06-15&rft.volume=74&rft.issue=12&rft.spage=6849&rft.epage=6856&rft.pages=6849-6856&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.441093&rft_dat=%3Ccrossref%3E10_1063_1_441093%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true