화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.40, 10042-10047, 1994
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 neutral and ionic sodium halide clusters. Energies, structural parameters, and vibration frequencies have been determined for neutral and singly charged Na(n)X(m) (n = 1-3; m = 1-2; X = Cl, Br, I) species. Dissociation energies have been estimated from energy differences between isolated 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.