Journal of Chemical Physics, Vol.105, No.16, 7235-7237, 1996
Effect of Interaction Potentials in Diffusion-Influenced Reactions with Small Reactive Regions
The effect of interaction potentials on the rate coefficients of irreversible diffusion-influenced bimolecular reactions is studied, If the region of configurational space where reaction can occur is small, the rate coefficient k in the presence of an interaction potential U is shown to be simply given by k(0), the rate coefficient in the absence of the interaction potential, scaled by (exp(-beta U)), the average Boltzmann factor in the reaction region. For a finite size of the reactive region, this relation is generally more accurate for potentials with smaller values of (exp(-beta U)) and, at a given value of (exp(-beta U)),more accurate for potentials that vary less significantly around the reactive region.
Keywords:BROWNIAN DYNAMICS;KINETICS