An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers (Articolo in rivista)

Type
Label
  • An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Antusek A.; Jaszunski, M.; Rizzo, A. (2007)
    An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Antusek A.; Jaszunski, M.; Rizzo, A. (literal)
Pagina inizio
  • 074303 (literal)
Pagina fine
  • 9 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 126 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01224 Warsaw, Poland, and Faculty of Material Science and Technology in Trnava, Slovak University of Technology in Bratislava, Paulinska 16, 917 24 Trnava, Slovak Republic Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01224 Warsaw, Poland Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, via G. Moruzzi 1, Località S. Cataldo, I-56124 Pisa, Italy (literal)
Titolo
  • An ab initio study of interaction-induced {NMR} shielding constants in mixed rare gas dimers (literal)
Abstract
  • The interaction-induced contribution to the NMR shielding constants in homonuclear A2 and heteronuclear AB (A,B=He,Ne,Ar) dimers is obtained ab initio by employing a coupled cluster singles and doubles with perturbative treatment of triples wave function model and extended correlation-consistent basis sets. The second virial coefficients entering the expansion of the property with the density are then computed in a fully quantum mechanical approach, for temperatures ranging from the limit of dissociation of the dimer to well above standard conditions. The results can be used to describe the density and temperature dependence of the shielding constants in binary mixtures of helium, neon, and argon. The predicted effects should be observable for the interaction of 21Ne with other rare gases. (literal)
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