On the adiabatic to diabatic states transformation near intersections of conical intersections

A Hamiltonian, Hd,(2), “rigorously” diabatic in the vicinity of Rx, a point of conical intersection, is constructed using second-order degenerate perturbation theory. Near an Rx on a C2v seam of conical intersection of two states of different symmetry, Hd,(2) may exhibit a confluence with a Cs seam...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2000-02, Vol.112 (5), p.2111-2120
Main Author: Yarkony, David R.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13
cites cdi_FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13
container_end_page 2120
container_issue 5
container_start_page 2111
container_title The Journal of chemical physics
container_volume 112
creator Yarkony, David R.
description A Hamiltonian, Hd,(2), “rigorously” diabatic in the vicinity of Rx, a point of conical intersection, is constructed using second-order degenerate perturbation theory. Near an Rx on a C2v seam of conical intersection of two states of different symmetry, Hd,(2) may exhibit a confluence with a Cs seam of conical intersection of two states of the same symmetry. Thus by construction, there exists a “rigorous” diabatic representation of the vicinity of this confluence. A procedure for defining a unique linear combination of the degenerate states at a conical intersection is found to be useful for determining the parameters for Hd,(2) and for identifying approximate symmetries in situations where point group symmetry is rigorously absent.
doi_str_mv 10.1063/1.480779
format article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_480779</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_480779</sourcerecordid><originalsourceid>FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13</originalsourceid><addsrcrecordid>eNpVkE1LAzEURYMoOFbBn5Clm6kvk0w-llLUCoVudOvwJvOCI20iSTb-e1sqgqtzuRfu4jB2K2ApQMt7sVQWjHFnrBFgXWu0g3PWAHSidRr0Jbsq5RMAhOlUw963kdcP4jjNOGKdPa-J_-VSsVLhNWMsIeX9oUyRR8LM51gpF_LHpvAUuE9x9rj7P1yzi4C7Qje_XLC3p8fX1brdbJ9fVg-b1ndO1NZgmJQJ2nlprdUolJGILlAw1hCRHeGAqethhL4D75Q0CKQE6d5OJOSC3Z1-fU6lZArDV573mL8HAcPRyyCGkxf5A0HWVuU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>On the adiabatic to diabatic states transformation near intersections of conical intersections</title><source>American Institute of Physics (AIP) Publications</source><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><creator>Yarkony, David R.</creator><creatorcontrib>Yarkony, David R.</creatorcontrib><description>A Hamiltonian, Hd,(2), “rigorously” diabatic in the vicinity of Rx, a point of conical intersection, is constructed using second-order degenerate perturbation theory. Near an Rx on a C2v seam of conical intersection of two states of different symmetry, Hd,(2) may exhibit a confluence with a Cs seam of conical intersection of two states of the same symmetry. Thus by construction, there exists a “rigorous” diabatic representation of the vicinity of this confluence. A procedure for defining a unique linear combination of the degenerate states at a conical intersection is found to be useful for determining the parameters for Hd,(2) and for identifying approximate symmetries in situations where point group symmetry is rigorously absent.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.480779</identifier><language>eng</language><ispartof>The Journal of chemical physics, 2000-02, Vol.112 (5), p.2111-2120</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13</citedby><cites>FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Yarkony, David R.</creatorcontrib><title>On the adiabatic to diabatic states transformation near intersections of conical intersections</title><title>The Journal of chemical physics</title><description>A Hamiltonian, Hd,(2), “rigorously” diabatic in the vicinity of Rx, a point of conical intersection, is constructed using second-order degenerate perturbation theory. Near an Rx on a C2v seam of conical intersection of two states of different symmetry, Hd,(2) may exhibit a confluence with a Cs seam of conical intersection of two states of the same symmetry. Thus by construction, there exists a “rigorous” diabatic representation of the vicinity of this confluence. A procedure for defining a unique linear combination of the degenerate states at a conical intersection is found to be useful for determining the parameters for Hd,(2) and for identifying approximate symmetries in situations where point group symmetry is rigorously absent.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNpVkE1LAzEURYMoOFbBn5Clm6kvk0w-llLUCoVudOvwJvOCI20iSTb-e1sqgqtzuRfu4jB2K2ApQMt7sVQWjHFnrBFgXWu0g3PWAHSidRr0Jbsq5RMAhOlUw963kdcP4jjNOGKdPa-J_-VSsVLhNWMsIeX9oUyRR8LM51gpF_LHpvAUuE9x9rj7P1yzi4C7Qje_XLC3p8fX1brdbJ9fVg-b1ndO1NZgmJQJ2nlprdUolJGILlAw1hCRHeGAqethhL4D75Q0CKQE6d5OJOSC3Z1-fU6lZArDV573mL8HAcPRyyCGkxf5A0HWVuU</recordid><startdate>20000201</startdate><enddate>20000201</enddate><creator>Yarkony, David R.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20000201</creationdate><title>On the adiabatic to diabatic states transformation near intersections of conical intersections</title><author>Yarkony, David R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yarkony, David R.</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yarkony, David R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>On the adiabatic to diabatic states transformation near intersections of conical intersections</atitle><jtitle>The Journal of chemical physics</jtitle><date>2000-02-01</date><risdate>2000</risdate><volume>112</volume><issue>5</issue><spage>2111</spage><epage>2120</epage><pages>2111-2120</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>A Hamiltonian, Hd,(2), “rigorously” diabatic in the vicinity of Rx, a point of conical intersection, is constructed using second-order degenerate perturbation theory. Near an Rx on a C2v seam of conical intersection of two states of different symmetry, Hd,(2) may exhibit a confluence with a Cs seam of conical intersection of two states of the same symmetry. Thus by construction, there exists a “rigorous” diabatic representation of the vicinity of this confluence. A procedure for defining a unique linear combination of the degenerate states at a conical intersection is found to be useful for determining the parameters for Hd,(2) and for identifying approximate symmetries in situations where point group symmetry is rigorously absent.</abstract><doi>10.1063/1.480779</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2000-02, Vol.112 (5), p.2111-2120
issn 0021-9606
1089-7690
language eng
recordid cdi_crossref_primary_10_1063_1_480779
source American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)
title On the adiabatic to diabatic states transformation near intersections of conical intersections
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-06T22%3A24%3A24IST&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%20adiabatic%20to%20diabatic%20states%20transformation%20near%20intersections%20of%20conical%20intersections&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Yarkony,%20David%20R.&rft.date=2000-02-01&rft.volume=112&rft.issue=5&rft.spage=2111&rft.epage=2120&rft.pages=2111-2120&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.480779&rft_dat=%3Ccrossref%3E10_1063_1_480779%3C/crossref%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c291t-7afd47f69c38886a1473aa9fef787eee8b07eed250b0520c9437a0e41e658de13%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true