Chemistry, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Bytautas, Laimutis; Matsunaga, Nikita; Nagata, Takeshi; Gordon, Mark S.; and Ruedenberg, Klaus, "Accurate Ab Initio Potential Energy Curve of F2. II. Core-valence Correlations, Relativistic Contributions, and Long-Range Interactions" (2007). Chemistry Publications. 485.