The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study. (Articolo in rivista)

Type
Label
  • The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study. (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Rizzo, A.; Puzzarini, C.; Coriani, S.; Gauss, J. (2006)
    The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study.
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rizzo, A.; Puzzarini, C.; Coriani, S.; Gauss, J. (literal)
Pagina inizio
  • 064302 (literal)
Pagina fine
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 124 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via G. Moruzzi 1, loc. S. Cataldo, I-56124 Pisa, Italy Dipartimento di Chimica “G. Ciamician,” Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy Institut fur Physikalische Chemie, Universitat Mainz, D-55099 Mainz, Germany (literal)
Titolo
  • The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study. (literal)
Abstract
  • The nuclear-spin-rotation constants of fluoro- HCF and chloro- HCCl carbene, of the corresponding silylenes HSiF and HSiCl, and of difluoro- and dichlorosilylene SiF2 and SiCl2 are quantum-chemically investigated employing the coupled-cluster singles and doubles model augmented by a perturbative treatment of triple excitations together with various sequences of correlation-consistent basis sets. Theoretical best estimates are obtained through consideration of corrections for core correlation and of zero-point vibrational contributions. In addition, nuclear quadrupole coupling constants for the chlorine containing species are determined. A thorough comparison with experiment is made. (literal)
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