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.
SYSNO ASEP
0181218
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Surface Solvation of Halogen Anions in Water Clusters: An ab initio Molecular Dynamics Study of the Cl-(H2O)6 Complex
Author(s)
Tobias, D. J. (US) Jungwirth, Pavel (UFCH-W) Parrinello, M. (DE)
Source Title
Journal of Chemical Physics. - : AIP Publishing
- ISSN 0021-9606
Roč. 114, č. 16 (2001), s. 7036-7044
Number of pages
8 s.
Language
eng - English
Country
US - United States
Keywords
cluster ; ab initio molecular dynamics ; anionic solvation
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4040901 - UFCH-W
Annotation
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.
