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Title: Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions
Author: Figueras Valls, Marc
Sousa Romero, Carmen
Illas i Riera, Francesc
Keywords: Espectroscòpia de raigs X
X-ray spectroscopy
Issue Date: 12-Apr-2019
Publisher: Royal Society of Chemistry
Abstract: The influence of electron correlation into the decomposition of core level binding energy shifts, measured by X-ray photoelectron spectroscopy (XPS), into initial and final effects is analysed for a series of molecules where these effects are noticeable. Moreover, the series of molecules is chosen in such a way that electron delocalization and increasing number of electrons may provide a large screening of the core hole. A detailed analysis shows that the Hartree-Fock decomposition is biased whereas a physically meaningful decomposition is obtained when electron correlation effects are taken into account. The results show that in this case, trends in core level binding energy shifts are driven by initial state effects thus providing further support to the use of these observable quantities to interpret changes in the chemical bond in the neutral molecule rather than on the core ionized cation. Consequences for the theoretical interpretation of XPS data in materials and surface science are discussed.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2019, vol. 21, num. 18, p. 9399-9406
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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