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On ion and molecular polarization of halides in water

Autor
Guardia, E.; Skarmoutsos, I.; Masia, M.
Tipus d'activitat
Article en revista
Revista
Journal of chemical theory and computation
Data de publicació
2009-06
Volum
5
Número
6
Pàgina inicial
1449
Pàgina final
1453
DOI
https://doi.org/10.1021/ct900096n Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/25356 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/ct900096n Obrir en finestra nova
Resum
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...
Citació
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.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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