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A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)
Wang Zunyao,Xiao Heming
Author NameAffiliation
Wang Zunyao Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094 Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003 
Xiao Heming Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094 
Abstract:
The mechanism of the reactions Cl +HBr→HCl+Br and Cl+HBr→BrCl+H were investigated by density functional theory (DFT) at B3LYP/6-311G** level. All the transition states of reactions are validated by vibrational analysis. The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.
Key words:  DFT method, Halogen, Transition state, Reaction rate
FundProject:江苏省教委自然科学基金资助项目(JW99036)
反应(Cl+HBr→HCl+Br和Cl+HBr→BrCl+H)机理和速率的密度泛函理论研究
王遵尧,肖鹤鸣
摘要:
用密度泛函理论(DFT)B3LYP方法,在6-311G**基组下,计算研究了反应Cl+HBr→HCl+Br和Cl+HBr→BrCl+H的机理,求得的各过渡态均通过振动分析加以确认.运用求得的反应活化能,以及不同温度下过渡态和反应络合物的配分函数,借助绝对反应速率理论求得50~1500K的反应速率常数.
关键词:  DFT方法  卤素  过渡态  反应速率
DOI:10.1088/1674-0068/14/3/297-302
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