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On ion and molecular polarization of halides in water

Author
Guardia, E.; Skarmoutsos, I.; Masia, M.
Type of activity
Journal article
Journal
Journal of chemical theory and computation
Date of publication
2009-06
Volume
5
Number
6
First page
1449
Last page
1453
DOI
https://doi.org/10.1021/ct900096n Open in new window
Repository
http://hdl.handle.net/2117/25356 Open in new window
URL
http://pubs.acs.org/doi/abs/10.1021/ct900096n Open in new window
Abstract
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-ra...
Citation
Guardia, E.; Skarmoutsos, I.; Masia, M. On ion and molecular polarization of halides in water. "Journal of chemical theory and computation", Juny 2009, vol. 5, núm. 6, p. 1449-1453.
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants