Ab Initio MO calculations on the stable structures and binding energies of X +-CO and X +-N 2 ions (X = H, Li, Na and K)

Abstract

Geometrical structures of the cations X +-CO and X +-N 2 (X = H, Li, Na and K) and their binding energies were determined using Harttree-Fock MO and third-order Møller-Plesset perturbation (MP3) methods. The computed MP3 binding energies are in good agreement with the experimental values.