| NH2与ClO自由基反应机理 |
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| 引用本文： | 赵岷,信雅楠,李新华,李冰,刘晓东.NH2与ClO自由基反应机理[J].辽宁工程技术大学学报(自然科学版),2006,25(6):958-960. |
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| 作者姓名： | 赵岷 信雅楠 李新华 李冰 刘晓东 |
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| 作者单位： | 渤海大学,化学化工学院,辽宁,锦州,121000 |
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| 基金项目： | 辽宁省自然科学基金资助项目(20061073) |
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| 摘 要： | 利用量子化学理论方法。研究了与大气臭氧层损耗密切相关的自由基反应NH2＋ClO的微观机理。在密度泛函B3LYP／6-311＋G（d,p）水平上优化得到反应路径上的反应物，过渡态，中间体和产物的几何构型，并通过振动频率分析对过渡态和中间体进行了确认。在高级电子相关组态相互作用QCISD（T）／6-311＋G（d，p）水平上进行了单点能计算，得到了反应体系的势能面信息,结果表明，该反应经过缔合、H-转移和离解等过程，最终可以得到五种产物，分别为H2NO＋Cl，H2NClO，HCl＋HNO，H2＋NO＋Cl和NH＋HClO,由于形成产物H2NO＋Cl的活化势垒较低，因而是主要反应通道，而形成产物NH＋HClO的通道从动力学上看是最不利的。
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| 关 键 词： | NH2 ClO 反应机理 过渡态 |
| 文章编号： | 1008-0562(2006)06-0958-03 |
| 修稿时间： | 2005年11月6日 |
Reaction mechanism of NH2 with ClO |
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| ZHAO Min,XIN Ya-nan,LI Xin-hua,LI Bing,LIU Xiao-dong.Reaction mechanism of NH2 with ClO[J].Journal of Liaoning Technical University (Natural Science Edition),2006,25(6):958-960. |
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| Authors: | ZHAO Min XIN Ya-nan LI Xin-hua LI Bing LIU Xiao-dong |
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| Abstract: | The mechanism for the radical reaction of NH2+ClO crucial to stratospheric ozone depletion has been investigated theoretically.The geometries of reactions,transition states,intermediates and products have been optimized by B3LYP/6-311+G(d,p) level and verified by frequency analysis.Single point energies have been calculated and the potential energy surface information has been obtained at the high-level electron-correlation QCISD(T)/6-311+G(d,p) level.The results show that five products of H2NO+Cl,H2NClO,HCl+HNO,H2+NO+Cl and NH+HClO can be obtained by association,H-shift and dissociation.The channel to yield H2NO+Cl is the dominant one with lower energy barrier.The route to NH+HClO is difficult kinetically. |
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| Keywords: | NH2 ClO reaction mechanism transition state |
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