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...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+SO_(2)→SO+SO and NH_(3)+Cl→NH_(2)+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 C_(60)+C_(60)→C_(120),and show that the rate constants are in excellent agreement with our model but far away from the transition state theory.展开更多
基金Supported by the National Nature Science Foundation of China under Grant No 51071048the Shanghai Leading Academic Discipline Project under Grant No B107.
文摘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+SO_(2)→SO+SO and NH_(3)+Cl→NH_(2)+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 C_(60)+C_(60)→C_(120),and show that the rate constants are in excellent agreement with our model but far away from the transition state theory.
