American Institute of Physics, The Journal of Chemical Physics, 24(104), p. 9754
DOI: 10.1063/1.471737
Full text: Unavailable
The fluorine and carbon Auger spectra of CF4 are investigated by computing very many dicationic states in the valence region up to 120 eV with the Green’s function method. An analysis of the double hole density in the correlated states of CF4++ proves that pronounced hole localization phenomena at the fluorine atoms take place in almost all the final states of the Auger decay. We discuss how these phenomena are at the origin of the observed fluorine and carbon Auger spectral profiles and, in particular, how they provide a complete and conclusive interpretation of the spectra. The intra-atomic nature of the Auger process allows us, by a simple convolution of appropriate (localized) one-site components of the computed two-hole density distribution, to obtain line shapes which are in close agreement with experiment. To show the general validity of the presented arguments we also compare the results for CF4 to the Auger spectra of BF3. The central atom spectrum of these molecules can be understood in the light of the recently introduced foreignimaging picture of Auger spectroscopy.