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Title: Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples
Author: Sousa Romero, Carmen
Bagus, Paul S.
Illas i Riera, Francesc
Keywords: Espectroscòpia de raigs X
Teoria del funcional de densitat
X-ray spectroscopy
Density functionals
Issue Date: 19-Jul-2019
Publisher: Elsevier B.V.
Abstract: The ability of density functional theory (DFT) based methods to predict the multiplet splitting arising from the core hole ionization of molecules such as NO and O2, exhibiting an open shell grounds state, is explored. In the NO molecule, N(1s) or O(1s) ionization leads to 3Π and 1Π multiplets whereas for O2, the presence of an O(1s) core hole leads to doublet and quartet multiplets with distinct BEs. Multiplet splittings obtained using different exchange-correlation functionals show an overall good agreement with experiment and minor variations within the functionals studied when spin contamination resulting from unrestricted DFT calculations is accounted for.
Note: Versió postprint del document publicat a:
It is part of: Chemical Physics Letters, 2019, vol. 731, p. 136617
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ISSN: 0009-2614
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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