Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista)

Type
Label
  • Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.1791111 (literal)
Alternative label
  • Calderoni G.; Cargnoni F.; Martinazzo R.; Raimondi M. (2004)
    Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Calderoni G.; Cargnoni F.; Martinazzo R.; Raimondi M. (literal)
Pagina inizio
  • 8261 (literal)
Pagina fine
  • 8270 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://jcp.aip.org/ (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 121 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 17 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • G. Calderoni Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy F. Cargnoni CNR--ISTM, Via Golgi 19, 20133 Milano, Italy R. Martinazzo Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy M. Raimondi Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy and CNR--ISTM, Via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (literal)
Abstract
  • We determined two potential energy surfaces (PES) for the He-CH4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. (literal)
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