Finite Temperature Behavior of H+(H2O)6and H+(H2O)8†

The finite temperature behavior of H+(H2O)6 and H+(H2O)8 is investigated by means of parallel tempering Monte Carlo simulations in conjunction with the multistate empirical valence-bond method for describing the interactions. The temperature dependence of the constant volume configurational heat capacity, CV(T), of H+(H2O)8 reveals two sharp transitions, whereas that of H+(H2O)6 is devoid of sharp structure