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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (9): 1099-1102. 上一篇    下一篇

研究论文

O~3＋NH→HNO＋O~2反应机理的量子化学研究

李来才;王欣;田安民   

  1. 四川师范大学化学系.成都(610066);四川大学化学系.成都(610064)
  • 发布日期:2000-09-15

A quantum chemistry study on the mechanism of the reaction between NH and O~3

Li Laicai;Wang Xin;Tian Anmin   

  1. Sichuan Normal Univ, Dept Chem Eng.Chengdu(610066);Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:2000-09-15

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用密度泛函(DFT)的B3LYP方法(6－31++G^*^*)研究了臭氧与NH自由基反应的微观机理，优化得到反应途径上的反应物，过渡态，中间体和产物的构型，通过振动分析对过渡态和中间体进行了确认。对单点用QCISD(T)/6－31++G^*^*方法计算能量，同时进行零点能校正。研究结果表明：NH与O~3反应有两条不同的反应通道，且均表现为亲电反应特征，两条不同的反应均为强放热反应。

关键词: 从头计算法, 臭氧, 自由基反应, 过渡态理论

The mechanism of the reaction NH＋O~3→HNO＋O~2 has been studied by density functional theory (DFT) at the B3LYP method and 6－31+ +G^*^* level. The gemoetries of reactants, transition states, intermediates and products have been optimized and verified by frequency analysis. The relative single-point energies of the B3LYP/6－31+ +G^*^* structures have been calculated at the QCISD(T)/6－31+ +G^*^* level. The zero-point energy(ZPE) corrections were obtained. The results show that there are two reaction channels. The reactions of NH＋O~3 are electrophilic and strongly exothermic.

Key words: AB INITIO CALCULATION, OZONE, FREE RADICAL REACTION, TRANSITION STATE THEORY

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