Accurate Ab Initio Potential Energy Curve of F2. II. Core-valence Correlations, Relativistic Contributions, and Long-Range Interactions

dc.contributor.author Bytautas, Laimutis
dc.contributor.author Matsunaga, Nikita
dc.contributor.author Nagata, Takeshi
dc.contributor.author Gordon, Mark
dc.contributor.author Ruedenberg, Klaus
dc.contributor.department Ames National Laboratory
dc.contributor.department Chemistry
dc.date 2018-02-17T08:31:39.000
dc.date.accessioned 2020-06-30T01:20:32Z
dc.date.available 2020-06-30T01:20:32Z
dc.date.copyright Mon Jan 01 00:00:00 UTC 2007
dc.date.issued 2007-01-01
dc.description.abstract <p>The nonrelativistic, valence-shell-only-correlated <em>ab initio</em> potential energy curve of the F2molecule, which was reported in the preceding paper, is complemented by determining the energy contributions that arise from the electron correlations that involve the core electrons as well as the contributions that are due to spin-orbit coupling and scalar relativistic effects. The dissociation curve rises rather steeply toward the energy of the dissociated atoms because, at larger distances, the atomic quadrupole-quadrupole repulsion and spin-orbit coupling counteract the attractive contributions from incipient covalent binding and correlation forces including dispersion.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 127 (2007): 204301, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.2801989" target="_blank">10.1063/1.2801989.</a></p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/485/
dc.identifier.articleid 1496
dc.identifier.contextkey 7937734
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/485
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14948
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/485/2007_Gordon_AccurateAbInitioII.pdf|||Sat Jan 15 00:28:18 UTC 2022
dc.source.uri 10.1063/1.2801989
dc.subject.disciplines Chemistry
dc.subject.keywords Spin orbit interactions
dc.subject.keywords Dissociation
dc.subject.keywords Wave functions
dc.subject.keywords Ab initio calculations
dc.subject.keywords Basis sets
dc.title Accurate Ab Initio Potential Energy Curve of F2. II. Core-valence Correlations, Relativistic Contributions, and Long-Range Interactions
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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