A Statistical Model for Predicting Thermal Chemical Reaction Rate: Application to Bimolecule Reactions

A model based on the statistics of individual atoms Europhys. Lett. 94 (2011) 40002, which has been successfully applied to predict the rate constant of unimolecular reactions, was further extended to bimolecular reactions induced by collisions. Compared with the measured rate constants of the reactions S+SO₂→SO+SO and NH₃+Cl→NH₂+HCl, the model is proved to be significantly better than conventional transition state theory. In order to strictly test the model, we perform molecular dynamics simulation of C₆₀+C₆₀→C₁₂₀, and show that the rate constants are in excellent agreement with our model but far away from the transition state theory.