The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions (Articolo in rivista)

Type
Label
  • The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Alternative label
  • Rizzo, A.; Kàllay, M.; Gauss, J.; Pawlowski, F.; Joergensen, P.; Haettig, C. (2004)
    The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rizzo, A.; Kàllay, M.; Gauss, J.; Pawlowski, F.; Joergensen, P.; Haettig, C. (literal)
Pagina inizio
  • 9461 (literal)
Pagina fine
  • 9473 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 121 (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, Area della Ricerca, via G. Moruzzi 1, loc. S. Cataldo, I-56124 Pisa, Italy Institut fur Physikalische Chemie, Universitat Mainz, D-55099 Mainz, Germany Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000A Aarhus C, Denmark Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany (literal)
Titolo
  • The Cotton-Mouton effect of Neon and Argon: a benchmark study using highly correlated coupled cluster wave functions (literal)
Abstract
  • The Cotton-Mouton effect (magnetic field induced linear birefringence) has been studied for neon and argon using state-of-the-art coupled cluster techniques. The coupled cluster singles, doubles and triples (CCSDT) approach has been used to obtain static benchmark results and the CC3 model with an approximate treatment of triple excitations to obtain frequency-dependent results. In the case of neon the effect of excitations beyond triples has also been estimated via coupled cluster calculations including quadruple excitations (CCSDTQ), pentuple excitations (CCSDTQP), etc. up to the full configuration-interaction level. The results obtained for the anisotropy of the hypermagnetizability Delta eta (omega), the molecular property that determines the magnetic field induced birefringence of spherically symmetric systems, are Delta eta =2.89 a.u. for neon and Delta eta = 24.7 a.u. for argon, with a negligible effect of frequency dispersion. For neon we could estimate an absolute error on Delta eta of 0.1 a.u. The accuracy of these results surpasses that of recently reported experimental data. (literal)
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