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

Date
2007-01-01
Authors
Bytautas, Laimutis
Matsunaga, Nikita
Nagata, Takeshi
Gordon, Mark
Ruedenberg, Klaus
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Altmetrics
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Research Projects
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Ames Laboratory
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Chemistry
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Abstract

The nonrelativistic, valence-shell-only-correlated ab initio 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.

Description

The following article appeared in Journal of Chemical Physics 127 (2007): 204301, and may be found at doi:10.1063/1.2801989.

Keywords
Spin orbit interactions, Dissociation, Wave functions, Ab initio calculations, Basis sets
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