A statistical model for predicting thermal chemical reaction rate

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

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.

Keywords: chemical reaction rate transition state theory unimolecular reaction bimolecular reaction

Received: 24 August 2013
Revised: 07 November 2013
Accepted manuscript online:

PACS:	05.20.Dd	(Kinetic theory)
	34.50.Lf	(Chemical reactions)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

Fund: 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).

Corresponding Authors: Ning Xi-Jing
E-mail: xjning@fudan.edu.cn

About author: 05.20.Dd; 34.50.Lf; 71.15.Pd

Cite this article:

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 2014 Chin. Phys. B 23 050501

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