http://www.cnr.it/ontology/cnr/individuo/prodotto/ID250564
Simulating ionic microsolvation: protonated argon clusters (Articolo in rivista)
- Type
- Label
- Simulating ionic microsolvation: protonated argon clusters (Articolo in rivista) (literal)
- Anno
- 1999-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/a907734k (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, Dept Chem, I-00815 Rome, Italy (literal)
- Titolo
- Simulating ionic microsolvation: protonated argon clusters (literal)
- Abstract
- The elementary dynamical steps which occur during the solvation of an initially 'naked' proton are examined in the case of argon used as a 'solvent'. The process is studied by employing ab initio molecular dynamics which describes the ionic interactions as fully many-body interactions within a density-functional approach that includes gradient corrections. The most stable configurations of the small clusters are obtained using both geometry optimization and simulated temperature annealing procedures, and the competition between the H+ and its nearest Ar neighbour as possible nucleation sites is analysed and discussed. The present results confirm that (ArH)(+) is the dominant ionic moiety within the inner solvation shells of protonated small clusters. (literal)
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