A theoretical study of xhyphen;ray photoelectron spectra of model molecules for polymethylmethacrylate

摘要

We explore the usefulness of the delta selfhyphen;consistenthyphen;field (Dgr;SCF) approximation in connection with highhyphen;resolution xhyphen;ray photoelectron spectra for component and structural analysis of organic compounds. Results for core electron binding energy shifts for model molecules of the polymethylmethacrylate polymer are presented. A previously devised method for proper selfhyphen;consistenthyphen;field solutions for core hole states in molecules is evaluated. The results indicate that chemical shifts can be obtained within a few tenths of an eV. A discussion is presented on the inherent errors in the Dgr;SCF approximation, the proper corrections for zerohyphen;point vibrational energies, and the role of relaxation of core orbitals.