A Statistical Model for Predicting Thermal Chemical Reaction Rate: Application to Bimolecule Reactions
作者： Wang-Yao Li , Zheng-Zhe Lin , Jian-Jun Xu , Xi-Jing Ning
DOI: 10.1088/0256-307X/29/8/080504
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摘要: A model based on the statistics of individual atoms [Europhys. Lett. 94 (2011) 40002], which has been successfully applied to predict rate constant unimolecular reactions, was further extended bimolecular reactions induced by collisions. Compared with measured constants S+SO2?SO+SO and NH3+Cl?NH2+HCl, is proved be significantly better than conventional transition state theory. In order strictly test model, we perform molecular dynamics simulation C60+C60?C120, show that are in excellent agreement our but far away from
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