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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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 44(2023), 2 vom: 15. Jan., Seite 65-75
Auteur principal: Pascale, Fabien (Auteur)
Autres auteurs: Doll, Klaus, Gentile, Francesco Silvio, Dovesi, Roberto
Format: Article en ligne
Langue:English
Publié: 2023
Accès à la collection:Journal of computational chemistry
Sujets: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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