Jones and magnetoelectric birefringence of pure substances. A computational study (Articolo in rivista)

Type
Label
  • Jones and magnetoelectric birefringence of pure substances. A computational study (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1139/V09-087 (literal)
Alternative label
  • Rizzo, A.; Shcherbin, D.; Ruud, K. (2009)
    Jones and magnetoelectric birefringence of pure substances. A computational study
    in Canadian journal of chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rizzo, A.; Shcherbin, D.; Ruud, K. (literal)
Pagina inizio
  • 1352 (literal)
Pagina fine
  • 1361 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.nrcresearchpress.com/doi/abs/10.1139/v09-087 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 87 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 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 D. S., K. R.: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway (literal)
Titolo
  • Jones and magnetoelectric birefringence of pure substances. A computational study (literal)
Abstract
  • We present the first investigation of condensed-phase effects on the Jones (and magnetoelectric) birefringence of a set of nondipolar (CCl$_4$ and CS$_2$) and dipolar (nitro- and chloro-benzene) molecules using a recent implementation of the polarizable continuum model for cubic response functions at the time-dependent density-functional level of theory. The condensed-phase calculations have been performed on the neat liquids of the sample molecules using a nonequilibrium solvation scheme to properly account for the solute-solvent interactions in the presence of a frequency-dependent electromagnetic field. It is demonstrated that the condensed-phase effects as modelled by the polarizable continuum model can be substantial, increasing the observable birefringence by more than sixty percent in the case of carbon tetrachloride, and by a factor of more than three for carbon disulphide. Solvent effects are also substantial for the dipolar molecules, leading to an enhancement by a factor of roughly five for nitro-benzene and by a bit less than 30\% for chloro-benzene. Comparison is made with the results of experiment. Our calculated anisotropies confirm that the effect is below current experimental detection limits for CCl$_4$ and CS$_2$. We compute Jones constants of the same order of magnitude as the upper limits given in experiment for nitro- and chloro-benzene. (literal)
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