Abstract
A method of calculating molecular Auger spectra is developed. The method is based on the use of a basis of non-coupling momenta for Auger transition final states, one-centre decomposition of the valence MOs, and one-centre calculation of Auger electron wavefunctions. The fluorine KVV spectrum of HF and the oxygen KVV spectrum of CO are calculated. Good agreement both with experiment and with previous calculations is obtained. The role of ligand electron density in calculation of Auger probabilities is discussed.
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