G. Handke et al., ON THE CALCULATION OF SHAKE-OFF SATELLITE CONTRIBUTIONS TO MOLECULAR AUGER-SPECTRA, Chemical physics letters, 251(1-2), 1996, pp. 26-32
An efficient approach to calculate shake-off satellite contributions t
o molecular Auger spectra is presented. The vertical ab initio energie
s of the transition to the triply ionized final states of the shake-of
f process are calculated by a Green's function method. An estimate of
the Auger transition rates based on an analysis of the hole localizati
on in the final states is used for a theoretical simulation of the spe
ctrum. The method is applied to the Auger spectrum of LiF.