The XPS of pyridine: A combined theoretical and experimental analysis
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 values for the C(1s) and N(1s) BEs are 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.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (8)
Paul S. Bagus
Department of Chemistry, University of North Texas 1 , Denton, Texas 76203-5017,
Connie J. Nelin
Consultant 2 , Austin, Texas 78730,
Michel Sassi
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 3 , Richland, Washington 99352,
Daniel Baranowski
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 3 , Richland, Washington 99352,
Marcus A. Sharp
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 1 , Richland, Washington 99352,
Tom Autrey
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 3 , Richland, Washington 99352,
Zdenek Dohnálek
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 3 , Richland, Washington 99352,
Zbynek Novotny
Physical and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory 3 , Richland, Washington 99352,