An SCF–MO–CNDO study of equilibrium geometries, force constants, and bonding energies: CNDO/BW. Part II. Diatomics

Abstract

The CNDO/BW method is used to calculate the spectroscopic states, equilibrium geometries, bonding energies, and force constants of diatomic molecules and ions. Four parameter sets are used, based on Hinze and Jaffé, and Hartree–Fock atomic parameters and on resonance integrals, β, evaluated with, and without, the inclusion of valence-state ionization potentials. All parameter sets yielded better predictions of experimental results than any other current CNDO parametrization.