Počet záznamů: 1  

Surface Solvation of Halogen Anions in Water Clusters: An ab initio Molecular Dynamics Study of the Cl-(H.sub.2./sub.O).sub.6./sub. Complex

  1. 1.
    0181218 - UFCH-W 20010133 RIV US eng J - Článek v odborném periodiku
    Tobias, D. J. - Jungwirth, Pavel - Parrinello, M.
    Surface Solvation of Halogen Anions in Water Clusters: An ab initio Molecular Dynamics Study of the Cl-(H2O)6 Complex.
    Journal of Chemical Physics. Roč. 114, č. 16 (2001), s. 7036-7044. ISSN 0021-9606
    Grant CEP: GA MŠk LN00A032
    Grant ostatní:NATO Science Program(XE) CLG-974459
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: cluster * ab initio molecular dynamics * anionic solvation
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.147, rok: 2001

    The structure and dynamics of Cl-(H2O)6 has been studied by ab initio molecular dynamics using the Car-Parrinello approach, and compared to results of ab initio quantum chemical calculations, molecular dynamics based on both polarizable and nonpolarizable empirical potentials, and vibrational spectroscopy.
    Trvalý link: http://hdl.handle.net/11104/0077804