Rigorous Simulation Methods for Reversible Bimolecular Reaction: Relation between Reaction Probability and Rate Constant in One Dimension

摘要

Reversible bimolecular reactions play an important role in many chemical and biological systems. However, it is not easy to perform computer simulations to treat the reversibility rigorously, mainly because the relation between the reaction probability usually required in the simulation and the bimolecular reaction rate constant usually required in the theory is ambiguous yet. Even though a single number of the reaction rate constant is assumed to have all the complex nature of a bimolecular reaction including structural and energy effects on collisions of two molecules, the reaction probability can be obtained from an accurate description of the collision frequency, which is not easily evaluated in an explicit way in computer simulations. For a Monte Carlo simulation, the explicit relation between the reaction probability and the rate is more ambiguous.