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Dynamics of proton transfer in mesoscopic clusters

Consta, S; Kapral, R. 1996. Dynamics of proton transfer in mesoscopic clusters. JOURNAL OF CHEMICAL PHYSICS 104 (12): 4581-4590.
Keywords Plus:
MOLECULAR-DYNAMICS; SIMULATION
Abstract:

Proton transfer rates and mechanisms are studied in mesoscopic, liquid-state, molecular clusters. The proton transfer occurs in a proton-ion complex solvated by polar molecules comprising the cluster environment. The rates and mechanisms of the reaction are studied using both adiabatic and nonadiabatic molecular dynamics. For large molecular clusters, the proton-ion complex resides primarily on the surface of the cluster or one layer of solvent molecules inside the surface. The proton transfer occurs as the complex undergoes orientational fluctuations on the cluster surface or penetrates one solvent layer into the cluster leading to solvent configurations that favor the transfer. For smaller clusters the complex resides mostly on the surface of the cluster and proton transfer is observed only when the complex penetrates the cluster and solvent configurations that favor the proton transfer are achieved. Quantitative information on the cluster reaction rate constants is also presented. (C) 1996 American Institute of Physics.