Anisotropic and isotropic triple-dipole dispersion energy coefficients for all three-body interactions involving He, Ne, Ar, Kr, Xe, H2, N2, and CO

Abstract

Formulae for the computation of isotropic and anisotropic dipolar dispersion energy coefficients, for two-body and three-body interactions involving H2, N2, CO, and the rare gases, are presented in an average energy approximation. These coefficients are computed to within 1% of the reliable values for these coefficients, which are obtained by using the relevant dipole oscillator strength distributions, with the exception of a few that are recorded in tabular form. The input data required for these formulae are the isotropic and anisotropic polarizabilities and average energies for the interacting species. The results provide the first reliable anisotropic triple-dipole dispersion energy coefficients for interactions involving molecules. Key words: non-additive, anisotropic, interaction energies, triple-dipole dispersion energies.