Adaptation of the Gelius intensity model in semiempirical HAM/3 molecular orbital calculations of valence photoelectron spectra excited by X-ray radiation

Abstract

The Gelius intensity model has been adapted in the semiempirical HAM/3 method to calculate the valence ionization energies and intensities in XPS. Both semiempirical and àb initio Hartree–Fock–Slater atomic photoionization cross-sections can be used. Results presented for C2H2, C2H4, N2, H2O, CH3OH, and CH2F2 demonstrate that the present method can facilitate the interpretation of experimental XPS.