Stochastic transition pathways in the aqueous sodium chloride dissociation process

Abstract

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–dipole correlation function which is found to be strongly correlated with the interionic distance.