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

0181218 - UFCH-W 20010133 RIV US eng J - Journal Article
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. E-ISSN 1089-7690
R&D Projects: GA MŠMT LN00A032
Grant - others:NATO Science Program(XE) CLG-974459
Institutional research plan: CEZ:AV0Z4040901
Keywords : cluster * ab initio molecular dynamics * anionic solvation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.147, year: 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.
Permanent Link: http://hdl.handle.net/11104/0077804