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Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

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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.

Graphical abstract: Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

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Publication details

The article was received on 20 Mar 2019, accepted on 12 Apr 2019 and first published on 12 Apr 2019


Article type: Paper
DOI: 10.1039/C9CP01569H
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article

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    Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

    M. Figueras, C. Sousa and F. Illas, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP01569H

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