Accurate ab initio potential energy curve of F-2. II. Core-valence correlations, relativistic contributions, and long-range interactions

TitleAccurate ab initio potential energy curve of F-2. II. Core-valence correlations, relativistic contributions, and long-range interactions
Publication TypeJournal Article
Year of Publication2007
AuthorsBytautas L, Matsunaga N, Nagata T, Gordon MS, Ruedenberg K
Journal TitleJournal of Chemical Physics
Volume127
Pages204301
Date PublishedNov
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberISI:000251325100010
KeywordsADIABATIC APPROXIMATION, atoms, BENCHMARK CALCULATIONS, CHEMICAL DEFORMATION DENSITIES, CONFIGURATION-INTERACTION CALCULATIONS, electronic-structure, gaussian-basis sets, HOMONUCLEAR DIATOMIC-MOLECULES, INTERATOMIC FORCES, wave-functions
Abstract

The nonrelativistic, valence-shell-only-correlated ab initio potential energy curve of the F-2 molecule, 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. (c) 2007 American Institute of Physics.

DOI10.1063/1.2801989
Alternate JournalJ. Chem. Phys.