The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides. (Articolo in rivista)

Type
Label
  • The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides. (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Wilson, D. J. D.; Helgaker, T. U.; Rizzo, A. (2006)
    The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides.
    in Molecular physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Wilson, D. J. D.; Helgaker, T. U.; Rizzo, A. (literal)
Pagina inizio
  • 847 (literal)
Pagina fine
  • 856 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 104 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Department of Chemistry, University of Oslo, P.O. 1033, Blindern, N-0315 Oslo, Norway Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, I-56124 Pisa, Italy (literal)
Titolo
  • The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides. (literal)
Abstract
  • We present the results of an ab initio study of the molecular Zeeman properties—that is, the magnetizabilities, rotational g tensors, and electric quadrupole moments—for BX3 (X=F, Cl, Br, I) within Hartree–Fock and density-functional theories. Basis-set convergence is ensured by the use of large basis sets of London atomic orbitals. Calculated trends are discussed and comparisons are made with available experimental data. (literal)
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