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Citation: Zhai Zhi-Cai, Bai Yun-Shan, Wang Zun-Yao, Wang Lian-Sheng. The Reaction Mechanism of Br₂＋2HI=2HBr＋I₂ by Density Functional Theory[J]. Acta Physico-Chimica Sinica, ;2004, 20(04): 400-404. doi: 10.3866/PKU.WHXB20040414 shu

The Reaction Mechanism of Br₂＋2HI=2HBr＋I₂ by Density Functional Theory

1.
School of the Environment, Nanjing University, Nanjing　210093;Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng　224003

Received Date: 27 October 2003
Available Online: 15 April 2004

The mechanism of reaction Br2＋2HI=2HBr＋I2 has been carefully investigated with density functional theory(DFT) at B3LYP/3-21G** level, and a series of four-centred and three-centred transition states have been obtained. The activation energies of the bimolecular elementary reactions Br2＋HI→HBr＋IBr and IBr＋HI→I2＋HBr(81.02 and 121.08 kJ•mol－1, respectively) are less than the dissociation energy of Br2, HI and IBr(249.21, 320.16, and 232.42 kJ•mol－1). It is thus theoretically proved that the title reaction occurs more easily in the bimolecular form with two medium steps. And it was also found that the reaction of I atom and Br2 to form stable IBr2 molecule is a process without energy barrier, and the energy barrier for decomposition of IBr2 into IBr and Br atom is 70.88 kJ•mol－1.
- Bromine;Hydrogen iodide;Density functional theory(DFT) method;　Reaction mechanism;Bimolicular reaction
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The Reaction Mechanism of Br2＋2HI=2HBr＋I2 by Density Functional Theory

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通讯作者: 陈斌, bchen63@163.com

The Reaction Mechanism of Br₂＋2HI=2HBr＋I₂ by Density Functional Theory