Determination of the electric charge distribution in an amorphous material. I. Choice of the theoretical model and correlation with XP spectra

The reliability of several empirical electronegativity-based methods were tested for calculating the charge distribution in amorphous materials. The formalisms proposed by Pauling, Sanderson, Parr and Pearson, Gasteiger and Mortier were evaluated. Different degrees of correlation were found between the X-ray photoelectron spectra and the calculated charges. The Electronegativity Equalization Method developed by Mortier et al. gave the best correlation with the O(1s) binding energies.