Abstract
This paper describes the use of Monte Carlo methods in the evaluation of certain averages which are encountered in the theory of reaction rates. In particular, the transition-state theory is outlined and the Monte Carlo method is introduced at appropriate points. The method of Monte Carlo averaging is illustrated by considering the reactive inversion of a bent A—B—A molecule in a two-dimensional solution of disc-like solvent. The activation energy for the transformation to a linear transition state is determined. Throughout the calculation it is possible to keep a record of the average adiabaticity of the reaction. The analysis used for this simple model can be extended to more realistic systems.
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