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J Phys Chem B. 2005 Mar 31;109(12):5891-4.

Time-dependent rate coefficients for diffusion-influenced reactions with centrosymmetric potentials.

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Mathematical and Statistical Computing Laboratory, Division of Computational Bioscience, Center for Informational Technology, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.


Simple closed-form expressions are presented for the time-dependent rate coefficients of diffusion-influenced reactions in the presence of spherically symmetric potentials. For diffusion-controlled contact reactions, our expression reproduces the first two terms in both the short- and long-time expansions of the rate coefficient. At intermediate times, agreement with numerical results for the Debye-Hückel potential is found to be within a few percent for a wide range of parameters. For diffusion-influenced contact reactions (described by the radiation boundary condition), the agreement is even better. When the reactivity depends on the distance between the reactants (e.g., exponentially), our analytic result is less accurate, because it reproduces the two terms in the long-time expansion only to the linear order of the reciprocal of the diffusion coefficient. Our results should prove useful in the analysis of experimental data for diffusion-influenced reactions with centrosymmetric interaction potentials.

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