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A statistical model for predicting thermal chemical reaction rate

文献类型：期刊论文

作者Lin Zheng-Zhe1; Li Wang-Yao2,3; Ning Xi-Jing1
刊名CHINESE PHYSICS B
出版日期2014-05-01
卷号23
关键词Chemical Reaction Rate Transition State Theory Unimolecular Reaction Bimolecular Reaction
ISSN号1674-1056
DOI10.1088/1674-1056/23/5/050501
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
WOS记录号WOS:000336081900016
出版者IOP PUBLISHING LTD
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).

入库方式： OAI收割

来源：近代物理研究所

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