A Study of the Relative Importance of One and Two-Electron Contributions to Spin–Orbit Coupling

dc.contributor.author Fedorov, Dmitri
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Ames National Laboratory
dc.contributor.department Chemistry
dc.date 2018-02-17T08:00:35.000
dc.date.accessioned 2020-06-30T01:19:33Z
dc.date.available 2020-06-30T01:19:33Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2000
dc.date.issued 2000-04-01
dc.description.abstract <p>The existing methods to estimate the magnitude of spin–orbit coupling for arbitrary molecules and multiconfigurational wave functions are reviewed. The form-factor method is extended from the original singlet–triplet formulation into arbitrary multiplicities. A simplified version of the mean-field method (the partial two-electron method, P2E) is formulated and tested versus the full two-electron operator on a set of representative molecules. The change of the one and two-electron spin–orbit coupling down the Periodic Table is investigated, and it is shown that the computationally much less demanding P2E method has an accuracy comparable to that of the full two-electron method.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 112 (2000): 5611, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.481136" target="_blank">10.1063/1.481136</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/357/
dc.identifier.articleid 1382
dc.identifier.contextkey 7925999
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/357
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14807
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/357/2000_Gordon_RelativeImportance.pdf|||Fri Jan 14 23:45:32 UTC 2022
dc.source.uri 10.1063/1.481136
dc.subject.disciplines Chemistry
dc.subject.keywords Mean field theory
dc.subject.keywords Wave functions
dc.title A Study of the Relative Importance of One and Two-Electron Contributions to Spin–Orbit Coupling
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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