| 氧原子与二氧化氮反应机理的量子化学研究 |
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| 引用本文： | 万邦江,胡武洪,吴兴发. 氧原子与二氧化氮反应机理的量子化学研究[J]. 涪陵师范学院学报, 2003, 19(5): 72-73 |
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| 作者姓名： | 万邦江 胡武洪 吴兴发 |
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| 作者单位： | 涪陵师范学院化学系，重庆408003 |
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| 摘 要： | 用量子化学从头计算方法，在MP2／6—311G^*水平研究了氧原子与二氧化氮反应机理，优化了反应物、产物、中间体和过渡态的几何结构，用QCISD(T)／6—311G^*方法计算能量，同时进行零点能校正。研究结果表明，氧原子与二氧化氮之间有较强的反应活性。
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| 关 键 词： | 氧原子 过渡态 从头计算方法 |
| 文章编号： | 1672-366X(2003)05-0072-02 |
| 修稿时间： | 2003-01-13 |
Quantum Chemical Study on the Reaction Mechanism of O + NO2 O2 + NO |
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| WANG Bang-jiang,HU Wu-hong,WU Xing-fa. Quantum Chemical Study on the Reaction Mechanism of O + NO2 O2 + NO[J]. JOurnal of Fuling Teachers College, 2003, 19(5): 72-73 |
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| Authors: | WANG Bang-jiang HU Wu-hong WU Xing-fa |
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| Abstract: | Ab initio calculations of the potential energy surface fro the O+NO2 O2+NO reaction have been performed using the MP2 methods. The geometry optimization of the reactants, products, intermediates and transition states were made the MP2/6-311G*level. The zero-point energies are also corrected. The results show that the O atom trends intensively to react with the NO2. |
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| Keywords: | Oxygen atom transition state ab initio |
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