Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation (Articolo in rivista)

Type
Label
  • Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation (Articolo in rivista) (literal)
Anno
  • 1998-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1209/epl/i1998-00513-x (literal)
Alternative label
  • Filippone, F; Gianturco, FA (1998)
    Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation
    in Europhysics letters (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippone, F; Gianturco, FA (literal)
Pagina inizio
  • 585 (literal)
Pagina fine
  • 591 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 44 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 7 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Rome La Sapienza, Dipartimento Chim, Citta Univ, I-00185 Rome, Italy. (literal)
Titolo
  • Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation (literal)
Abstract
  • The process of protonation in small rare-gas clusters and the study of the most stable structures with He and Ar clusters containing a positively charged hydrogen atom are examined by performing both energy optimization calculations and simulated temperature annealing dynamics. The interaction is modelled via gradient-corrected density functional theory effective potentials and the nuclear dynamics is treated classically. The present results clearly show the presence of a linear symmetric chromophore, He2H+, in the case of helium clusters, while the argon cluster calculations provide evidence for the existence of a more tightly bound ArH+ as the main chromophoric molecular core. Such results confirm earlier findings from quantum chemistry calculations for helium and provide for the first time a realistic modelling for argon clusters (literal)
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