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oai:recercat.cat:2445/1615642025-12-04T21:01:13Zcom_2072_1057col_2072_478796col_2072_478917

Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples Sousa Romero, Carmen Bagus, Paul S. Illas i Riera, Francesc Espectroscòpia de raigs X Nanoestructures Teoria del funcional de densitat X-ray spectroscopy Nanostructures Density functionals 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. 2020-05-20T09:01:28Z 2021-07-19T05:10:18Z 2019-07-19 2020-05-20T09:01:29Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2019.136617 Chemical Physics Letters, 2019, vol. 731, p. 136617 https://doi.org/10.1016/j.cplett.2019.136617 cc-by-nc-nd (c) Elsevier B.V., 2019 http://creativecommons.org/licenses/by-nc-nd/3.0/es info:eu-repo/semantics/openAccess Elsevier B.V. Articles publicats en revistes (Ciència dels Materials i Química Física)