Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
97 (1992), S. 378-388
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A molecular-dynamics study of adiabatic proton transfer between two ions in a polar solvent is presented. The proton is treated as a quantum particle in three dimensions and the polar solvent is composed of classical rigid, dipolar molecules. The coupled Schrödinger and Newton's equations are solved to determine the proton charge density and solvent configuration. The rate coefficient for the proton transfer is computed from correlation function expressions and corrections to transition-state theory due to recrossing of a free-energy barrier are determined. The simulation results are compared with a simple two-state model.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.463582
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