A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (Articolo in rivista)

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Label
  • A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Alternative label
  • Rizzo, A.; Cappelli, C.; Junquera-Hernàndez, J. M.; Sànchez de Meràs, A. M.- J.; Sànchez-Marìn, J.; Wilson, D. J. D.; Helgaker, T. U. (2005)
    A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rizzo, A.; Cappelli, C.; Junquera-Hernàndez, J. M.; Sànchez de Meràs, A. M.- J.; Sànchez-Marìn, J.; Wilson, D. J. D.; Helgaker, T. U. (literal)
Pagina inizio
  • 113307 (literal)
Pagina fine
  • 11 (literal)
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  • 123 (literal)
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  • Erratum J. Chem. Phys., 129, (2008), 039901-1-5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, I-56124 Pisa, Italy Departamento de Química Física, Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, Doctor Moliner, 50 46100 Burjassot (Valencia), Spain Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway (literal)
Titolo
  • A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (literal)
Abstract
  • We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities, expressed as quadratic and cubic frequency-dependent response functions, are computed within Hartree-Fock, density-functional, and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations. The results, which illustrate the capability of time-dependent density-functional theory for electron-rich systems, are compared with available experimental data. Revised values of both experimentally derived quadrupole moment of BF3, 2.72+/-0.15 a.u., and magnetizability anisotropy of BCl3, -0.45+/-0.09 a.u., both obtained in birefringence experiments that neglect the effects of higher-order hypersusceptibilities, are presented. In the theoretical limit the traceless quadrupole moments of BF3 and BCl3 are determined to be 3.00+/-0.01 and 0.71+/-0.01 a.u., respectively (literal)
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