Interpretation of high energy photoelectron spectra satellite peaks by semi-empirical molecular orbital calculations

Abstract

The sudden approximation is used to calculate the position and intensity of satellites accompanying core ionization in a series of molecules utilizing wavefunctions calculated in the INDO approximation. The results show semi-quantitative agreement with experiment and allow the assignment of various satellites to particular excitations accompanying primary ionization (shake-up). It is shown that in the case of degenerate hole states a localized hole state approximation is needed in order to interpret the satellites.