ENTHALPIES OF FORMATION AND STABILIZATION ENERGIES OF BR-(H2O)N (N=1,2,...,15) CLUSTERS - COMPARISONS BETWEEN MOLECULAR-DYNAMICS COMPUTER-SIMULATIONS AND EXPERIMENT

To understand the role of many-body potentials in the description of water clusters imbedded with a bromide anion, we performed molecular dynamics simulations on Br- (H2O)n (n = 1, 2, ..., 15) clusters using both a pair-wise additive model and a polarizable model. We calculated the enthalpies of formation and electrostatic stabilization energies and compared them with experiment. We found that in order to reproduce all experimental data the many-body potential was needed. Both models predicted that the bromide anion is located on the surface of the cluster.