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Dynamical aspects of the Na+ - Cl- ion pair association in water

Autor
Rey, R.; Guardia, E.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry
Data de publicació
1992-05-01
Volum
96
Número
11
Pàgina inicial
4712
Pàgina final
4718
DOI
https://doi.org/10.1021/j100190a104 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/25353 Obrir en finestra nova
Resum
Molecular dynamics is applied to analyze the association-dissociation process that takes place between contact and solvent-separated ion pairs for aqueous sodium chloride. A flexible single point charge model for water has been assumed. The reactive flux method has been used to compute the forward and backward rate constants. Activated trajectories were sampled according to the constrained reaction coordinate dynamics technique. A detailed study of the influence of the polarization state of the ...
Citació
Rey, R.; Guardia, E. Dynamical aspects of the Na+ - Cl- ion pair association in water. "Journal of physical chemistry", 01 Maig 1992, vol. 96, núm. 11, p. 4712-4718.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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