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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (8): 1192-1196. 上一篇    下一篇

研究论文

OClO与OH反应机理的理论研究

赵岷;潘秀梅;刘朋军;孙昊;苏忠民;王荣顺   

  1. 东北师范大学化学学院功能材料化学研究所
  • 发布日期:2003-08-15

Theoretical Study on the Reaction Mechanism of OClO with OH

Zhao Min;Pan Xiumei;Liu Pengjun;Sun Hao;Su Zhongmin;Wang Rongshun   

  1. Institute of Function al Material Chemistry, Faculty of Chemistry, Northeast Normal University
  • Published:2003-08-15

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519

被引次数

14 | 7

用密度泛函B3LYP/-311+G~(* *)和级电子相关倒映 合簇CCSD(T)/6-311+G~(* *)方法研究了OClO与OH反应的微观机理，研究结果表明：该反应经过缔合、H转移 和离解等复杂过程，最终得到四种产物，分别为HOCl+O_2，HCl+O_3,ClO+HO_2和 HOClO_2,从能量上看，形成HOCl+O_2和HCl+O_3的通道更容易进行，而形成 ClO+HO_2的通首在动力学上是最不利的。

关键词: 密度泛函理论, 过渡态理论, 次氯酸, 氧, 缔合, 反应机理

The reaction mechanism of OCIO with OH has been studied using the B3LYP/6-311 + G* * and the high-level electron-correlation CCSD(T)/6- 311 + G* * at single-point. The results show that four products of HOC! + O_2, HC1 + O_3, CIO + HO_2 and HOCIO2 can be obtained by association, H-shift and dissociation. In view of energy, the channels to yield H0C1 + O_2 and HC1 + O_3 are more favorable, but the route to products CIO + HO2 is kinetically most difficult.

Key words: DFT, TRANSITION STATE THEORY, HYPOCHLORIC ACID, OXYGEN, ASSOCIATION, REACTION MECHANISM

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