Predicting atomic dopant solvation in Helium clusters: the MgHen case (Articolo in rivista)

Type
Label
  • Predicting atomic dopant solvation in Helium clusters: the MgHen case (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.1982787 (literal)
Alternative label
  • Mella M.; Calderoni G.; Cargnoni F. (2005)
    Predicting atomic dopant solvation in Helium clusters: the MgHen case
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mella M.; Calderoni G.; Cargnoni F. (literal)
Pagina inizio
  • 05432801 (literal)
Pagina fine
  • 05432813 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://jcp.aip.org/ (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 123 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 13 (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
  • Massimo Mella School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom Gabriele Calderoni Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy Fausto Cargnoni Istituto di Scienze e Tecnologie Molecolari-Consiglio Nazionale delle Ricerche (ISTM-CNR), via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • Predicting atomic dopant solvation in Helium clusters: the MgHen case (literal)
Abstract
  • We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg-doped helium clusters MgHen with n=2-50. Three high-level [MP4, CCSD(T), and CCSDT] MgHe interaction potentials have been used to study the sensitivity of the dopant location on the shape of the pair interaction. Despite the similar MgHe well depth, the pair distribution functions obtained in the diffusion Monte Carlo simulations markedly differ for the three pair potentials, therefore indicating different solubility properties for Mg in He-n. Moreover, we found interesting size effects for the behavior of the Mg impurity. As a sensitive probe of the solvation properties, the Mg excitation spectra have been simulated for various cluster sizes and compared with the available experimental results. The interaction between the excited P-1 Mg atom and the He moiety has been approximated using the diatomics-in-molecules method and the two excited (1)Pi and (1)Sigma MgHe potentials. The shape of the simulated MgHe50 spectra shows a substantial dependency on the location of the Mg impurity, and hence on the MgHe pair interaction employed. To unravel the dependency of the solvation behavior on the shape of the computed potentials, exact density-functional theory has been adapted to the case of doped He-n and various energy distributions have been computed. The results indicate the shape of the repulsive part of the MgHe potential as an important cause of the different behaviors. (literal)
Prodotto di
Autore CNR

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it