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Stochastic transition pathways in the aqueous sodium chloride dissociation process

Autor
Marti, J.; Csajka, F.; Chandler, D.
Tipus d'activitat
Article en revista
Revista
Chemical physics letters
Data de publicació
2000-09-22
Volum
328
Número
1-2
Pàgina inicial
169
Pàgina final
176
DOI
https://doi.org/10.1016/S0009-2614(00)00874-5 Obrir en finestra nova
URL
https://www.sciencedirect.com/science/article/abs/pii/S0009261400008745 Obrir en finestra nova
Resum
We analyze the dissociation dynamics of sodium chloride by stochastic transition path sampling. After an ensemble of reactive paths linking stable states of aqueous NaCl is constructed, we apply a probability criterion to characterize the transition state of the reaction. The method shows that there is good agreement between our results and those reported recently by P.L. Geissler et al. [J. Phys. Chem. B 103 (1999) 3706] using Newtonian transition path sampling. In addition, we define a dipole...
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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