2026-04-13T07:52:55Zhttps://recercat.cat/oai/request

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

00925njm 22002777a 4500 dc Sousa Romero, Carmen author Bagus, Paul S. author Illas i Riera, Francesc author 2020-05-20T09:01:28Z 2021-07-19T05:10:18Z 2019-07-19 2020-05-20T09:01:29Z 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. Espectroscòpia de raigs X Nanoestructures Teoria del funcional de densitat X-ray spectroscopy Nanostructures Density functionals Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples