Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 37(2016), 4 vom: 05. Feb., Seite 395-403
Auteur principal: Jankowska, Marzena (Auteur)
Autres auteurs: Kupka, Teobald, Stobiński, Leszek, Faber, Rasmus, Lacerda, Evanildo G Jr, Sauer, Stephan P A
Format: Article en ligne
Langue:English
Publié: 2016
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article 129Xe nuclear magnetic resonance 21Ne 39Ar 3He 83Kr Noble gas dimers chemical shifts coupled cluster singles and doubles with noniterative triple excitations density functional theory plus... four-component Dirac-Coulomb molecular modeling zeroth-order regular approximation