A flexible atomic and polarizable potential for water application to small clusters (Articolo in rivista)

Type
Label
  • A flexible atomic and polarizable potential for water application to small clusters (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Lussetti, E; Pastore, G; Smargiassi, E (2008)
    A flexible atomic and polarizable potential for water application to small clusters
    in Molecular physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Lussetti, E; Pastore, G; Smargiassi, E (literal)
Pagina inizio
  • 9 (literal)
Pagina fine
  • 21 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 106 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Lussetti, E.; Pastore, G.; Smargiassi, E.] Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy; [Pastore, G.; Smargiassi, E.] Natl Simulat Ctr, INFM DEMOCRITOS, I-34014 Trieste, Italy (literal)
Titolo
  • A flexible atomic and polarizable potential for water application to small clusters (literal)
Abstract
  • A new flexible atomic and polarizable potential for water simulation is validated and applied to the study of small clusters of water molecules: (H2O)(n), n = 4, 6 and 8. The low-energy equilibrium structures obtained are in good agreement with ab initio calculations. Vibrational frequencies are calculated by normal-mode analysis and are in semiquantitative agreement with ab initio data. Binding energies and dipole moments are also satisfactorily reproduced, despite the limited number of parameters of the potential. (literal)
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