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Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO
R. S. Mulliken, J. Chim. Phys. 46, 497 (1949).
P. S. Bagus, in Proceedings of the International Symposium on X-Ray Spectra and Electronic Structure of Matter, edited by A. Faessler and G. Wiech (Fotodruck Frank Ohg, Munich, West Germany, 1973), Vol. 1, p. 256.
I. N. Levine, Quantum Chemistry (Prentice-Hall, Upper Saddle River, NJ, 2000).
O. Sinanoglu, Adv. Chem. Phys. 14, 237 (1968).
P. E. Siegbahn, Methods in Computational Molecular Physics (Springer, 1983), p. 189.
P. Knowles, M. Schuetz, and H.-J. Werner, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (John von Neumann Institute for Computing, Juelich, 2000), Vol. 3, p. 97.
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules (Van Nostrand, New York, 1979), Vol. 4.
F. B. van Duijneveldt, IBM RJ94, 1971.
W. L. Jolly, in Proceedings of the International Conference on Electron Spectroscopy, edited by D. A. Shirley (North-Holland, Amsterdam, Netherlands, 1972), p. 629.
CLIPS is a program system to compute ab initio SCF and correlated wavefunctions for polyatomic systems. It has been developed based on the publicly available programs in the ALCHEMY package from the IBM San Jose Research Laboratory by P. S. Bagus, B. Liu, A. D. McLean, and M. Yoshimine.
DIRAC, a relativistic ab initio electronic structure program, Release DIRAC08, 2008, written by L. Visscher, H. J. Aa. Jensen, and T. Saue, with new contributions from R. Bast, S. Dubillard, K. G. Dyall, U. Ekström, E. Eliav, T. Fleig, A. S. P. Gomes, T. U. Helgaker, J. Henriksson, M. Iliaš, Ch. R. Jacob, S. Knecht, P. Norman, J. Olsen, M. Pernpointner, K. Ruud, P. Sałek, and J. Sikkema, http://dirac.chem.sdu.dk, 2008.
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In this paper, we present a study of the signs and the magnitudes of the errors of theoretical binding energies, BE’s, of the C(1s) and O(1s) core-levels compared to BE’s measured in X-Ray photoemission, XPS, experiments. In particular, we explain the unexpected sign of the error of the Hartree-Fock C(1s) BE, which is larger than experiment, in terms of correlation
effects due to the near degeneracy of the CO(1π) and CO(2π) levels and show how taking this correlation into account leads to rather accurate predicted BE’s. We separate the initial state contributions of this near degeneracy, present for the ground state
wavefunction, from the final state near degeneracy effects, present for the hole state wavefunctions. Thus, we are able to establish the importance for the core-level BE’s of initial state charge redistribution due to the π near-degeneracy. While the results for CO are interesting in their own right, we also consider whether our conclusions for CO are relevant for the analysis of XPS spectra of a wider range of molecules.
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