Modelling of repulsive potentials from charge density distributions: A new site-site model applied to inert gas atoms with the diatomic molecules H 2, N 2, O 2

Abstract

A recently developed combining rule for short-range inert gas atom-atom repulsive potentials based on charge overlap integrals is applied to atom-diatom potentials in a novel orientation-dependent site-site approximation. Very good agreement with available ab initio SCF calculations is obtained for the systems HeH 2, HeN 2, HeO 2, NeH 2, NeN 2 and ArN 2. New estimates are reported for anisotropic potentials for the other systems X-Y 2, where X = He, Ne, Ar, Kr, Xe and Y 2 = O 2, N 2, H 2, for which ab initio quantum chemical calculations are not available.