A theoretical study of x-ray photoelectron spectra of model molecules for polymethylmethacrylate
1991; American Institute of Physics; Volume: 95; Issue: 4 Linguagem: Inglês
10.1063/1.460898
ISSN1520-9032
AutoresA. Naves de Brito, N. Correia, S. Svensson, Hans Ågren,
Tópico(s)X-ray Spectroscopy and Fluorescence Analysis
ResumoWe explore the usefulness of the delta self-consistent-field (ΔSCF) approximation in connection with high-resolution x-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 self-consistent-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 ΔSCF approximation, the proper corrections for zero-point vibrational energies, and the role of relaxation of core orbitals.
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