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
- 1.0181218 - 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. E-ISSN 1089-7690
Grant CEP: GA MŠMT 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
Počet záznamů: 1