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Citation: LIU Hong-yan, WANG Zun-yao, LIU Shu-shen. Theoretical Study on the Reaction Mechanism of Cl₂+2HI=2HCl+I₂[J]. Acta Physico-Chimica Sinica, ;2005, 21(09): 961-966. doi: 10.3866/PKU.WHXB20050904 shu

Theoretical Study on the Reaction Mechanism of Cl₂+2HI=2HCl+I₂

1.
Department of Material and Chemical Engineering, Guilin Institute of Technology, Guilin 541004; School of the Environment, Nanjing University, Nanjing 210093; Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003

Received Date: 4 January 2005
Available Online: 15 September 2005

The gas phase reaction mechanism of Cl₂+2HI=2HCl+I₂ has been investigated by MP2/3-21G**, CCSD(T) /3-21G**//MP2/3-21G** and B3LYP/3-21G** levels respectively, and a series of four-centred and three-centred transition states have been obtained. The following result is achieved by comparing the activation energies of six reaction paths. The activation energies of the bimolecular elementary reactions Cl₂+HIHCl+ICl and ICl+HII₂+HCl are lower than the dissociation energies of Cl₂, HI, and ICl. It is thus theoretically proved that the titled reaction occurs more easily in the bimolecular form with two intermediate steps. And finally the transition state calculated from MP2/3-21G** method is validated by intrinsic reaction coordinate (IRC).
- Chlorine;Hydrogen iodide;Ab initio;Reaction mechanism;Bimolecular reaction
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Theoretical Study on the Reaction Mechanism of Cl2+2HI=2HCl+I2

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Reaction Mechanism of Cl₂+2HI=2HCl+I₂