Delta-Function Model for Short-Range Intermolecular Forces. I. Rare Gases

Publisher Website
Google Scholar
Abstract
A delta-function model is proposed for the calculation of short-range intermolecular forces. The features which must be incorporated into such a model to make it yield quantitative results for repulsion energies are investigated by considering first the repulsion interaction of two hydrogen atoms with parallel electron spins. Extension to the rare gas atom interactions is then made by replacing their many electrons by an effective charge distribution. This procedure permits the simple treatment developed for hydrogen atoms to be taken over formally for rare gas atoms. Interactions between unlike atoms are also considered. As finally formulated, there are no disposable parameters and the interaction energy is directly related to known properties of the isolated atoms. The properties needed are the atomic number, the first ionization potential, and the average radius of the largest electronic orbit. Agreement with experiment is good in all cases, and is almost always superior to that achieved by conventional valence bond or molecular orbital methods.

This publication has 40 references indexed in Scilit: