Limitations of the equivalent core model for understanding core-level spectroscopies

Bagus, Paul S.; Sousa, Carmen; Illas, Francesc

doi:10.1039/D0CP03569F

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Title: Limitations of the equivalent core model for understanding core-level spectroscopies

Journal Article · 14 October 2020 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D0CP03569F · OSTI ID:1670219

^[1]; Sousa, Carmen ^[2];

^[2]

Department of Chemistry, University of North Texas, Denton, USA
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Spain

Differences when the ionized, blue, atom is represented with a core-hole or with a Z + 1 equivalent core are explored.

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Sponsoring Organization:: USDOE

OSTI ID:: 1670219

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 39 Vol. 22; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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