| HOSO+NO反应的机理及动力学 |
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| 引用本文： | 李晓艳,刘群,郑世钧,孟令鹏.HOSO+NO反应的机理及动力学[J].物理化学学报,2011,27(3):564-570. |
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| 作者姓名： | 李晓艳 刘群 郑世钧 孟令鹏 |
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| 作者单位： | College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China |
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| 基金项目： | 国家自然科学金，河北省自然科学基金，河北省教育厅基金，河北师范大学基金 |
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| 摘 要： | 在B3LYP/6-311++G(d,p)水平上研究了HOSO+NO的反应机理. 优化得到了反应势能面上各驻点的几何构型, 通过内禀反应坐标(IRC)确认了反应物、中间体、过渡态和产物的相关性. 在CCSD(T)/6-311++G(d,p)水平上对计算得到的构型进行了能量校正. 应用经典过渡态理论(TST)与变分过渡态理论(CVT), 并结合小曲率隧道(SCT)效应模型校正的方法计算了标题反应在200-3000 K温度范围内的速率常数kTST、kCVT和kCVT/SCT. 计算结果表明: HOSO+NO反应在单重态和三重态条件下均可发生, 其中单重态反应为主反应通道, HNO+SO2为主产物. 并利用电子密度拓扑分析方法研究主反应通道反应过程中的化学键变化.
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| 关 键 词： | HOSO 反应机理 速率常数 电子密度拓扑分析 |
| 收稿时间： | 2010-09-20 |
| 修稿时间： | 2011-01-27 |
Mechanisms and Kinetics of the HOSO+NO Reaction |
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| LI Xiao-Yan,LIU Qun,ZHENG Shi-Jun,MENG Ling-Peng.Mechanisms and Kinetics of the HOSO+NO Reaction[J].Acta Physico-Chimica Sinica,2011,27(3):564-570. |
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| Authors: | LI Xiao-Yan LIU Qun ZHENG Shi-Jun MENG Ling-Peng |
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| Institution: | College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China |
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| Abstract: | The mechanism of the reaction between HOSO and NO was investigated at the B3LYP/6-311 ++ G(d,p) level of theory.The geometries of the reactants,intermediates,transition states,and products were optimized.The intrinsic reaction coordinates (IRC) were traced and the connecting relationship between the transition states and the reactants,products were confirmed.The single point energies of the species were corrected at the CCSD(T)/6-311 ++ G(d,p) level of theory.The reaction rate constants were calculated over... |
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| Keywords: | HOSO |
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