A statistical model for predicting thermal chemical reaction rate

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

	A statistical model for predicting thermal chemical reaction rate
	Lin Zheng-Zhe 1; Li Wang-Yao 2,3; Ning Xi-Jing 1
刊名	CHINESE PHYSICS B
	2014-05-01
卷号	23
关键词	Chemical Reaction Rate Transition State Theory Unimolecular Reaction Bimolecular Reaction
ISSN号	1674-1056
DOI	10.1088/1674-1056/23/5/050501
文献子类	Article
英文摘要	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.
WOS关键词	TRANSITION-STATE THEORY ; ADIABATIC CHANNEL MODEL ; RATE CONSTANTS ; UNIMOLECULAR PROCESSES ; COMPLEX-FORMATION ; HIGH-TEMPERATURE ; THERMOCHEMISTRY ; DECOMPOSITION ; DISSOCIATION ; ARRHENIUS
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000336081900016
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49935]
专题	中国科学院近代物理研究所
通讯作者	Ning Xi-Jing
作者单位	1.Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Shanghai 200433, Peoples R China 2.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China 3.Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China
推荐引用方式 GB/T 7714	Lin Zheng-Zhe,Li Wang-Yao,Ning Xi-Jing. A statistical model for predicting thermal chemical reaction rate[J]. CHINESE PHYSICS B,2014,23.
APA	Lin Zheng-Zhe,Li Wang-Yao,&Ning Xi-Jing.(2014).A statistical model for predicting thermal chemical reaction rate.CHINESE PHYSICS B,23.
MLA	Lin Zheng-Zhe,et al."A statistical model for predicting thermal chemical reaction rate".CHINESE PHYSICS B 23(2014).