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The Theoretical Studies on Reaction of O with HOBr
Zhu Shuming,Chu Yannan,Wang Zhenya,Zhou Shikang
Author NameAffiliation
Zhu Shuming Laser Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academia Sinica, Hefei 230031 
Chu Yannan Laser Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academia Sinica, Hefei 230031 
Wang Zhenya Laser Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academia Sinica, Hefei 230031 
Zhou Shikang Laser Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academia Sinica, Hefei 230031 
Abstract:
The potential energy surface of the reaction of O atom with HOBr is studied by Density Functional Theory (DFT). Structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface are given. B3LYP method is applied in the calculations. Results illustrate that on the potential of the reaction there are two channels, which are simply marked by abstracting O and abstracting Br, respectively. Evidently, the two channels have the same products. The exothermic energy (42.26kJ/mol) of the reaction is given and the calculated heat of formation of HOBr agrees well with the experiment result through taking advantage of the character of isodesmic reaction.
Key words:  Transition state, Hypobromous acid, Isodesmic reaction
FundProject:国家自然科学基金资助课题(29773044)
氧与次溴酸反应理论研究
竺树铭,储焰南,王振亚,周士康
摘要:
用密度函数理论(DFT)对氧原子与次溴酸HOBr在势能面上的反应进行了研究,用B3LYP方法计算了势能面上各驻点物种的参数、能量等.结果表明:O与HOBr在势能面上有两个通道,简单可概括为摘H和摘Br反应,两通道的产物相同,均为HO、BrO.计算出反应热为42.3kJ/mol,根据等链反应特点,得到HOBr的生成热为-41.4kJ/mol.
关键词:  过渡态  HOBr  等链反应
DOI:10.1088/1674-0068/13/2/171-175
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