An ab initio molecular orbital study of the GaH 4 potential energy surface

Abstract

The potential energy surface for the GaH 4 radical was investigated using ab initio MO theory. Three minima corresponding to equilibrium structures with D 2d, C 3v and C s, symmetry were found. The D 2d and C 3v structures are 144 and 95kJmol − above the C s structure, respectively. From both structural and energetic points of view, the C s structure is likely to be a weak van der Waals molecular complex between GaH 2 and H 2, which may easily dissociate into these two fragments.