Localized Auger final states in linear alkanes and polyethylene

Abstract

The energies and Auger lineshapes of the linear alkanes and polyethylene strongly suggest the presence of highly correlated (localized) two-hole excitations in these materials. This conclusion is supported by a comparison of the polyethylene spectrum to the predictions of independent particle theory. A semiempirical configuration–interaction formalism which explicitly considers final-state hole screening in the static limit is applied to the alkane spectra. The calculations show that while the ethane Auger spectrum is independent, particle-like correlation effects are present in longer alkane chains and become more pronounced with increasing chain length. The dominant central peak in the alkane spectra is assigned to transitions to localized states while the higher valence region is assigned to delocalized states.