Analytic fits to several atom–diatom a b i n i t i o potential hypersurfaces

Abstract

Some recent available ab initio atom–diatom potential hypersurfaces are investigated. It is found that the behavior of these interaction potentials with respect to the atom–molecule distance and molecular bond distance can be rather accurately described by a simple functional form involving two exponential terms. The description appears to apply equally well to SCF or Gordon–Kim electron gas results. Fit parameters at various angles are presented for the systems Ar–HF, He–HF, He–CO, Li⁺–CO, Li⁺–N₂, and Li⁺–H₂. These potential fits are particularly well adapted to use as input to treatments of vibrationally inelastic collision processes.