Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 5, Issue 6, Pages 1449-1453Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct900096n
Keywords
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Funding
- Barcelona Supercomputing Center - Centro Nacional de Supercomputacion [QCM-2008-2-0010]
- Department of Physics and Nuclear Engineering of the Technical University of Catalonia
- Direccio General de Recerca de la Generalitat de Catalunya [2005SGR-00779]
- Ministerio de Educacion y Ciencia of Spain [FIS2006-12436-CO2-01]
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The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. In this Letter dipolar interactions of halides in water are investigated through Car-Parrinello Molecular Dynamics simulations. Contrary to previous studies, a different polarization of first and second hydration shell water molecules is found. The analysis hints that existing classical polarizable force fields lack a description of short-range interactions which causes an overestimation of polarization effects.
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