Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2–rare gas interactions

Abstract

Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2–X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.