Gaussian representations of charge overlap effects in intermolecular forces

Abstract

AbstractThe ground state HH+ and HH interactions are used as model interactions for investigating the feasibility of using Gaussian basis sets for representing charge overlap effects in intermolecular forces. The non‐expanded charge‐induced dipole energy and the non‐expanded dipole‐dipole dispersion energy, respectively, for these interactions are calculated using two types of Gaussian basis functions to represent the first order wave function, Ψ(1). Very good results for these interaction energies, which include charge overlap effects, are obtained for all interatomic separations by using small Gaussian basis sets to represent the interaction, that is Ψ(1), and/or the isolated atoms (the zeroth order wave function).