AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE GAH4 POTENTIAL-ENERGY SURFACE

The potential energy surface for the GaH4 radical was investigated usi ng ab initio MO theory. Three minima corresponding to equilibrium stru ctures with D2d, C3v and C(s) symmetry were found. The D2d and C3v str uctures are 144 and 95 kJ mol-1 above the C(s) structure, respectively . From both structural and energetic points of view, the C(s) structur e is likely to be a weak van der Waals molecular complex between GaH2 and H-2, which may easily dissociate into these two fragments.