摘要
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.
作者
LI Wang-Yao
LIN Zheng-Zhe
XU Jian-Jun
NING Xi-Jing
李王尧;林正喆;徐建军;宁西京(Department of Physics,Fudan University,Shanghai 200433;State Key Laboratory of Surface Physics,Fudan University,Shanghai 200433;Institute of Modern Physics,Fudan University,Shanghai 200433;Key Laboratory of Applied Ion Beam Physics(Ministry of Education),Fudan University,Shanghai 200433)
基金
Supported by the National Nature Science Foundation of China under Grant No 51071048
the Shanghai Leading Academic Discipline Project under Grant No B107.
