Binding energy of lithium halide molecules

Abstract

A semi-empirical open shell model of sigma bonded systems has been employed to calculate the binding energies for diatomic lithium halides. The repulsion between the atomic cores is taken as the Coulomb repulsion term 1 R12 modified by the presence of electronic cores. This modification has been estimated from the repulsion term in the Rittner potential function. The agreement with the experimental values is quite satisfactory but the extension of the same method to alkali hydrides results in gross discrepancies. The results are discussed in the light of other results. © 1975.