CALCULATIONS OF THE BINDING-ENERGIES AND STRUCTURES OF SODIUM-CHLORIDE CLUSTERS AND CLUSTER IONS

We have calculated the geometries and binding energies for the most tightly bound isomers of (NaCl)n, n = 2 to 15, and (NaCl)(n)Na+ and (NaCl)(n)Cl-, n = 2 to 15. In this paper, we discuss the methods used to obtain these geometries and binding energies and compare our results with experimental observations and previous calculations. We have also determined the energies required to remove NaCl molecules adiabatically from clusters and have calculated relative decay rates for evaporative dissociation at various temperatures.