Stochastic transition pathways in the aqueous sodium chloride dissociationprocess

We analyze the dissociation dynamics of sodium chloride by stochastic trans ition path sampling. After an ensemble of reactive paths linking stable sta tes of aqueous NaCl is constructed, we apply a probability criterion to cha racterize 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 transiti on path sampling. In addition, we define a dipole-dipole correlation functi on which is found to be strongly correlated with the interionic distance. ( C) 2000 Elsevier Science B.V. All rights reserved.