On the calculation of shake-off satellite contributions to molecular Auger spectra

An efficient approach to calculate shake-off satellite contributions to molecular Auger spectra is presented. The vertical ab initio energies of the transition to the triply ionized final states of the shake-off process are calculated by a Greenʹs function method. An estimate of the Auger transition rates based on an analysis of the hole localization in the final states is used for a theoretical simulation of the spectrum. The method is applied to the Auger spectrum of LiF.