Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals (Articolo in rivista)

Type
Label
  • Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Thorvaldsen, A. J.; Ruud, K.; Rizzo, A.; Coriani, S. (2008)
    Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Thorvaldsen, A. J.; Ruud, K.; Rizzo, A.; Coriani, S. (literal)
Pagina inizio
  • 164110 (literal)
Pagina fine
  • 164114 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 129 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • A. J. T., K. R.: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway A. R.: Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy S. C.: Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy and Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway (literal)
Titolo
  • Analytic calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals (literal)
Abstract
  • We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetizability anisotropy, which determines the temperature-independent contribution to magnetic-field-induced linear birefringence, the so-called Cotton–Mouton effect. A density-matrix-based scheme for analytical calculations of frequency-dependent molecular properties for self-consistent field models has recently been developed, which is also valid with frequency- and field-dependent basis sets. Applying this scheme to Hartree–Fock wave functions and using London atomic orbitals in order to obtain gauge-origin-independent results, we have calculated the hypermagnetizability anisotropy. Our results show that the use of London orbitals leads to somewhat better basis-set convergence for the hypermagnetizability compared to conventional basis sets and that London orbitals are mandatory in order to obtain reliable magnetizability anisotropies (literal)
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