http://www.cnr.it/ontology/cnr/individuo/prodotto/ID250567
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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Filippone, F; Gianturco, FA (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- 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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