Delocalized final states in the Auger spectra of polypropylene

Abstract

A two-particle Green's function method combined with the ab initio matrix-block negative-factor-counting technique is applied to the calculation of the Auger spectra of different conformations of polypropylene. In the calculated Auger spectra of isotactic polypropylene, an isolated narrow peak appears at low two-hole binding energy. This feature is not present in the calculated Auger spectra of syndiotactic polypropylene and it only appears in a weaker form in the spectra of atactic polypropylene. It is concluded that this spectral structure belongs to delocalized final states of the Auger process.