Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (Articolo in rivista)

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  • Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s00214-011-0939-3 (literal)
Alternative label
  • Bast, R.; Ruud, K.; Rizzo, A.; Helkaker, T. (2011)
    Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals
    in Theoretical Chemistry accounts (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bast, R.; Ruud, K.; Rizzo, A.; Helkaker, T. (literal)
Pagina inizio
  • 685 (literal)
Pagina fine
  • 699 (literal)
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  • http://www.springerlink.com/content/g8257u34720258g1/fulltext.pdf. (literal)
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  • 129 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 3-5 (literal)
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  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • R. Bast; K. Ruud: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Tromsø, 9037 Tromsø, Norway e-mail: radovan.bast@uit.no e-mail: kenneth.ruud@uit.no A. Rizzo: CNR—Consiglio Nazionale delle Ricerche, Istituto per i Processi Chimico Fisici (IPCF-CNR), UoS di Pisa, Area della Ricerca, via G. Moruzzi 1, 56124 Pisa, Italy e-mail: rizzo@ipcf.cnr.it T. Helgaker: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway e-mail: trygve.helgaker@kjemi.uio.no (literal)
Titolo
  • Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (literal)
Abstract
  • We present the first relativistic study of the electric-field-gradient induced birefringence (Buckingham birefringence), with application to the series of molecules CX2 (X = O, S, Se, Te). A recently developed atomicorbital-driven scheme for the calculation of time-dependent molecular properties using one-, two- and four-component relativistic wave functions (Bast et al. in Chem Phys 356:177, 2009) is extended to first-order frequencydependent magnetic-field perturbations, using London atomic orbitals to ensure gauge-origin independent results and to improve basis-set convergence. Calculations are presented at the Hartree–Fock and Kohn–Sham levels of theory and results for CO2 and CS2 are compared with previous high-level coupled-cluster calculations. Except for the heaviest member of the series, relativistic effects are small—in particular for the temperature-independent contribution to the birefringence. By contrast, the effects of electron correlation are significant. However, the reliability of standard exchange-correlation functionals in describing Buckingham birefringence remains unclear based on the comparison with high-level coupled-cluster singles-and doubles calculations. (literal)
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