How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 44(2023), 2 vom: 15. Jan., Seite 65-75
1. Verfasser: Pascale, Fabien (VerfasserIn)
Weitere Verfasser: Doll, Klaus, Gentile, Francesco Silvio, Dovesi, Roberto
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2023
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Fermi contact constant KMnF3 perovskite comparison of the all electron effect of the adopted functional large core and small core results spin density function spin density profiles spin polarization of the inner shells
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