Kinetic theory of reactive pair dynamics in liquids

• DOI: 10.1063/1.437030
• Publication Date: 2003-02-27T21:26:05Z
• Authors: K. J. Shin; Raymond Kapral
• Keywords: 0103 physical sciences; 01 natural sciences

The kinetic theory of chemical reactions in dense fluids is extended to calculate the dynamics of a reactive pair of particles. Given an initial pair distribution, the probability that the pair of particles will remain unreacted is calculated. Explicit solutions are obtained by taking into account repeated ring events and the results are shown to be a generalization of Fick’s law calculations for this problem. Other classes of dynamical events which lead to a coupling of the diffusive motion of the pair are examined in a more formal way and their physical significance is discussed. The applicability of the theory to the analysis of recombination reactions in liquids is discussed.