PNNL

Abstract

A detailed analysis of the N(1s) and C(1s) X-Ray Photoelectron Spectroscopy, XPS, is made where the measured XPS is compared with theoretical Sudden Approximation, SA, intensities and theoretical XPS Binding Energies, BEs. There is remarkably good agreement between the theoretical predictions and the measured XPS; in particular, the different Full Width at Half Maximum, FWHM, for the C(1s) and N(1s) BEs is explained in terms of unresolved C(1s) BEs for the different C atoms in Pyridine. This work demonstrates that the combination of theory and XPS measurements can extract analysis of the XPS relevant to the molecular electronic structure. The theory used is based on fully relativistic self-consistent field solutions of the Dirac-Coulomb Hamiltonian and the SA is used to determine relative XPS intensities.