Ab initio valence bond study of the origin of barriers to hydrogen exchange reactions: application of the valence bond self-consistent-field method to the fluorine atom + hydrogen fluoride .fwdarw. FH + F reaction

Abstract

A combination of ab initio methods, in particular the valence bond self-consistent field (VB-SCF) and the valence bond configuration interaction (VB-CI) methods, are used to examine the origins of barriers to chemical reactions in a quantitative manner. Valence bond methods are well suited to this type of study as their underlying philosophy relies on constructing the molecular (or supermolecular) electronic wave functions from those of the constituent atoms or fragments.