Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO-Reference-Cited by-同舟云学术

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Published:2016-10-14 Issue:14 Volume:145 Page:144303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Bagus Paul S.¹^ORCID,Sousa Carme²^ORCID,Illas Francesc²^ORCID

Affiliation:

1. Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA

2. Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain

Funder

Generalitat de Catalunya

Consejo Superior de Investigaciones Científicas

Basic Energy Sciences

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.4964320

Reference30 articles.

1. The interpretation of XPS spectra: Insights into materials properties

2. Validation of Koopmans' theorem for density functional theory binding energies

3. Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

4. Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

5. Localized and delocalized 1s core-holes in DFT calculations

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