Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2007

Journal or Book Title

Journal of Chemical Physics

Volume

127

First Page

1

Last Page

12

DOI

10.1063/1.2801989

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.

Comments

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

Rights

Copyright 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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