Correlation of core binding energies by a potential model based on “half-ionized” cores and a new method for calculating atomic charges

Abstract

The electrostatic potential method of calculating core binding energies (assuming “sudden” ionization) is more appropriate for a hypothetical molecule with its valence electrons polarized as if the core were half-ionized than for a molecule in its initial state. Good correlations of binding energies are achieved using this concept and a new, simple method for estimating atomic charges.