引用本文:
刘红艳, 王遵尧, 刘树深. Cl2+2HI=2HCl+I2反应机理的理论研究[J]. 物理化学学报,
2005, 21(09): 961-966.
doi:
10.3866/PKU.WHXB20050904
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
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
Cl2+2HI=2HCl+I2反应机理的理论研究
摘要:
分别在MP2/3-21G**、CCSD(T)/3-21G**//MP2/3-21G**和B3LYP/3-21G**3种水平上, 计算研究了气相反应Cl2+2HI=2HCl+I2的机理, 求得一系列四中心和三中心的过渡态. 通过比较六种反应通道的活化能大小, 得到了相同的结论：双分子基元反应Cl2+HIHCl+ICl和ICl+HII2+HCl的最小活化能小于Cl2、HI和ICl的解离能, 从理论上证明了反应Cl2+2HI=2HCl+I2将优先以分子与分子作用形式分两步完成. 用内禀反应坐标(IRC)验证了MP2/3-21G**方法计算得到的过渡态.
English
Theoretical Study on the Reaction Mechanism of Cl2+2HI=2HCl+I2
Abstract:
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+HIHCl+ICl and ICl+HII2+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).
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