Calculations on the fluorine Auger spectrum of AsF 5 doped polyacetylene

Abstract

The outer-valence fluorine Auger spectra of AsF 5, AsF 3 and AsF − 6 were calculated by using an ab initio Green's function method. Comparison was made with the corresponding experimental gas-phase spectrum of AsF 5 and the solid-phase spectrum of AsF 5 doped polyacetylene. The doping reaction is discussed in view of the trends observed in the spectra. Good agreement between the calculated and experimental spectra was obtained for the gas phase, and the trends shown on doping were correctly reproduced by the calculations.