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 | Department of Chemistry | |
dc.contributor.department | Ames Laboratory | |
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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