Configuration interaction calculations of the Auger spectrum of CH4, HF, H2O and CO

Abstract

Configuration interaction calculations of the doubly-ionized states of CH₄, HF, H₂O and CO are described and the results correlated with the Auger spectra of these molecules. The basis M.O.'s for the configuration interaction calculations are obtained from restricted Hartree-Fock calculations on a low-lying state of the doubly ionized molecule. In general, these calculations allow an assignment of the quite complex Auger spectra of these molecules.