Effects of the interaction potential and hydrodynamic interaction on the diffusion-influenced reaction rates

Recently, we proposed an accurate analytic expression for the diffusive propagator of a pair of particles under a central interaction potential and hydrodynamic interaction, and derived the rate expressions for fully diffusion-controlled geminate and bimolecular reactions. In this work, we present a still more accurate propagator expression, and extend the theory to the partially diffusion-controlled cases with various types of interaction potentials, including the screened Coulomb potential and the potential of mean force due to solvation. We evaluate the accuracies of our theory and other competing theories against exact numerical results. It is shown that the improved rate expressions provide near exact results for most types of interaction potentials. (C) 2011 American Institute of Physics. [doi:10.1063/1.3665415] 키워드11Nsciescopu