A Gaussian-2 ab initio study of van der Waals dimers R1R2 and their cations R1R+2 (R1, R2=He, Ne, Ar, and Kr)

Abstract

Predictions for the ionization energies (I.E.s) of van der Waals dimers R₁R₂ and the bond dissociation energies (D₀’s) of the dimer ions R₁R₂⁺ (R₁, R₂=He, Ne, Ar, and Kr) have been calculated using the ab initio Gaussian‐2 theoretical procedure. Despite only fair agreements observed between theoretical and experimental geometries, the theoretical I.E.s and D₀’s are found to be in excellent agreement with available experimental findings.