Zhu Shuming, Chu Yannan, Wang Zhenya, Zhou Shikang. The Theoretical Studies on Reaction of O with HOBr[J]. Chinese Journal of Chemical Physics , 2000, 13(2): 171-175. doi: 10.1088/1674-0068/13/2/171-175
Citation: Zhu Shuming, Chu Yannan, Wang Zhenya, Zhou Shikang. The Theoretical Studies on Reaction of O with HOBr[J]. Chinese Journal of Chemical Physics , 2000, 13(2): 171-175. doi: 10.1088/1674-0068/13/2/171-175

The Theoretical Studies on Reaction of O with HOBr

doi: 10.1088/1674-0068/13/2/171-175
  • Received Date: 1999-06-28
  • 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.
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The Theoretical Studies on Reaction of O with HOBr

doi: 10.1088/1674-0068/13/2/171-175

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.

Zhu Shuming, Chu Yannan, Wang Zhenya, Zhou Shikang. The Theoretical Studies on Reaction of O with HOBr[J]. Chinese Journal of Chemical Physics , 2000, 13(2): 171-175. doi: 10.1088/1674-0068/13/2/171-175
Citation: Zhu Shuming, Chu Yannan, Wang Zhenya, Zhou Shikang. The Theoretical Studies on Reaction of O with HOBr[J]. Chinese Journal of Chemical Physics , 2000, 13(2): 171-175. doi: 10.1088/1674-0068/13/2/171-175

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