Calculation of molecular ionization potentials: Comparison of MSXα and ESCA

Abstract

Preliminary results of calculations by means of the ms Xα (multiple-scattering Xα) method on four small molecules (N2, CO, NO, CF4) are presented. Comparisons with the molecular ionization potentials measured by the esca (electron spectroscopy for chemical analysis) experiments show in general better agreement than the semiempirical calculations and about the same agreement as the ab initio scf calculations.