A statistical model for predicting thermal chemical reaction rate

doi:10.1088/1674-1056/23/5/050501

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 50501-050501.doi: 10.1088/1674-1056/23/5/050501

A statistical model for predicting thermal chemical reaction rate

林正喆^a, 李王尧^{b c}, 宁西京^a

a Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, China;
b Department of Physics, Fudan University, Shanghai 200433, China;
c State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China

收稿日期:2013-08-24 修回日期:2013-11-07 出版日期:2014-05-15 发布日期:2014-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11274073) and the Leading Academic Discipline Project of Shanghai, China (Grant No. B107).

A statistical model for predicting thermal chemical reaction rate

Lin Zheng-Zhe (林正喆)^a, Li Wang-Yao (李王尧)^{b c}, Ning Xi-Jing (宁西京)^a

a Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, China;
b Department of Physics, Fudan University, Shanghai 200433, China;
c State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China

Received:2013-08-24 Revised:2013-11-07 Online:2014-05-15 Published:2014-05-15
Contact: Ning Xi-Jing E-mail:xjning@fudan.edu.cn
About author:05.20.Dd; 34.50.Lf; 71.15.Pd
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11274073) and the Leading Academic Discipline Project of Shanghai, China (Grant No. B107).

摘要/Abstract

摘要： A simple model based on the statistics of individual atoms [Europhys. Lett. 94 40002 (2011)] or molecules [Chin. Phys. Lett. 29 080504 (2012)] was used to predict chemical reaction rates without empirical parameters, and its physical basis was further investigated both theoretically and via MD simulations. The model was successfully applied to some reactions of extensive experimental data, showing that the model is significantly better than the conventional transition state theory. It is worth noting that the prediction of the model on ab initio level is much easier than the transition state theory or unimolecular RRKM theory.

关键词: chemical reaction rate, transition state theory, unimolecular reaction, bimolecular reaction

Abstract: A simple model based on the statistics of individual atoms [Europhys. Lett. 94 40002 (2011)] or molecules [Chin. Phys. Lett. 29 080504 (2012)] was used to predict chemical reaction rates without empirical parameters, and its physical basis was further investigated both theoretically and via MD simulations. The model was successfully applied to some reactions of extensive experimental data, showing that the model is significantly better than the conventional transition state theory. It is worth noting that the prediction of the model on ab initio level is much easier than the transition state theory or unimolecular RRKM theory.

Key words: chemical reaction rate, transition state theory, unimolecular reaction, bimolecular reaction

中图分类号: (Kinetic theory)

05.20.Dd

34.50.Lf (Chemical reactions) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

林正喆, 李王尧, 宁西京. A statistical model for predicting thermal chemical reaction rate[J]. 中国物理B, 2014, 23(5): 50501-050501.

Lin Zheng-Zhe (林正喆), Li Wang-Yao (李王尧), Ning Xi-Jing (宁西京). A statistical model for predicting thermal chemical reaction rate[J]. Chin. Phys. B, 2014, 23(5): 50501-050501.

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A statistical model for predicting thermal chemical reaction rate

A statistical model for predicting thermal chemical reaction rate

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