STRUCTURES AND ENERGIES OF SODIUM-HALIDE IONS AND NEUTRAL CLUSTERS COMPUTED WITH AB-INITIO EFFECTIVE CORE POTENTIALS

Ab initio effective core potential computations are used to describe n eutral and ionic sodium halide clusters. Energies, structural paramete rs, and vibration frequencies have been determined for neutral and sin gly charged Na(n)X(m) (n = 1-3; m = 1-2; X = Cl, Br, I) species. Disso ciation energies have been estimated from energy differences between i solated products and reactants. Examination of Mulliken atomic charges , together with structural data, provides some insight into the nature of binding in these molecules and ions.