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Elsevier, Chemical Physics Letters, 1-2(251), p. 26-32

DOI: 10.1016/0009-2614(96)00073-5

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

Journal article published in 1996 by G. Handke, F. Tarantelli ORCID, L. S. Cederbaum, Theoretische Chemie
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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 Green's 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 LiE