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Proton transfer rates and mechanisms are studied in mesoscopic, liquid-state,molecular clusters. The proton transfer occurs in a proton-ion complex solvatedby polar molecules comprising the cluster environment. The rates and mechanismsof the reaction are studied using both adiabatic and non-adiabatic moleculardynamics. For large molecular clusters, the proton-ion complex residesprimarily on the surface of the cluster or one layer of solvent moleculesinside the surface. The proton transfer occurs as the complex undergoesorientational fluctuations on the cluster surface or penetrates one solventlayer into the cluster leading to solvent configurations that favor thetransfer. For smaller clusters the complex resides mostly on the surface of thecluster and proton transfer is observed only when the complex penetrates thecluster and solvent configurations that favor the proton transfer are achieved.Quantitative information on the cluster reaction rate constants is alsopresented.Comment: To appear in JCP (March). Postscript figures available on request  (sconstas@chem.utoronto.ca

Dynamics of proton transfer in mesoscopic clusters