A study of the ground states of N2, O2, and F2 and their ESCA spectra by the multiple scattering Xα method

Abstract

Ms–Xa–SCF calculations have been carried out over a wide range of separations for the lowest states of N2, O2, and F2. These calculations give binding energies low by a factor of 3 to 5 and equilibrium internuclear separations too large by a factor of 1.6 to 2.0. “Transition–state” calculations of ionization excitation energies are shown for N2 to give ionization potentials virtually identical to those calculated directly. Agreement with experimental ionization energies is adequate.