Perturbation calculations of the interaction energies between non-bonded hydrogen atoms

Abstract

This paper presents calculations of the interaction energies between non-bonded hydrogen atoms in the planar model systems A—H…H—B for RHH distances from 1.0 to 15.0 a.u. using a perturbation formalism including exchange. Trends in the interaction energy have been examined as a function of the parameters of the model. The analysis in terms of electrostatic concepts was attempted and the extension of such concepts to small H…H separations appears questionable. Finally, a convenient functional representation of the interaction energy was obtained for both linear and non-linear cases.