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

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.