Theoretical molecular Auger spectra with electron population analysis

Abstract

An approximation method is proposed to simulate the molecular Auger spectra. Auger transition rates are estimated with atomic populations of valence orbitals on an excited atom by Mulliken and Löwdin population analyses. Normal Auger energies and relative rates for H 2O and NH 3 molecules are evaluated using a full CI wave functions among the valence orbitals constructed from SCF orbitals for the neutral ground state and for the core-hole excited state. Theoretical spectra show fairly good correspondence with the experimental spectra. It is demonstrated that the present approach is applicable for qualitative assignment and analysis of Auger spectra for larger molecules.