| HCO自由基与HO2自由基反应机理的理论研究 |
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| 引用本文： | 刘俊伶,朱元强,李来才. HCO自由基与HO2自由基反应机理的理论研究[J]. 四川师范大学学报(自然科学版), 2006, 29(6): 726-731 |
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| 作者姓名： | 刘俊伶 朱元强 李来才 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,四川,成都,610066;四川师范大学,化学与材料科学学院,四川,成都,610066;四川师范大学,化学与材料科学学院,四川,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学基金 |
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| 摘 要： | 用密度泛函理论（DFT）的B3LYP方法，在6-311＋＋G（d，p）基组水平下研究了HCO自由基与HO2自由基反应的微观机理，全参数优化了反应过程中各反应物、中间体、过渡态和产物的几何构型，在G3水平上计算了各反应驻点的能量．振动分析和内禀反应坐标（IRC）计算的结果都证实了中间体和过渡态的真实性．研究结果表明，HCO自由基与HO2自由基反应为多通道多步反应过程，其主要通道是生成声物HCHO与O2的反应途径．
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| 关 键 词： | 反应机理 过渡态 反应通道 活化能 HO2 |
| 文章编号： | 1001-8395（2006）06-0726-06 |
| 收稿时间： | 2005-07-14 |
| 修稿时间： | 2005-07-14 |
Theoretical Study on the Reaction Mechanism of HCO Radical with HO2 |
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| LIU Jun-ling,ZHU Yuan-qiang,LI Lai-cai. Theoretical Study on the Reaction Mechanism of HCO Radical with HO2[J]. Journal of Sichuan Normal University(Natural Science), 2006, 29(6): 726-731 |
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| Authors: | LIU Jun-ling ZHU Yuan-qiang LI Lai-cai |
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| Affiliation: | College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, Sichuan |
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| Abstract: | The reaction mechanism of HCO radical with HO_2 has been investigated by density functional theory(DFT).The geometric configurations of reactants,intermediates,transition states and products have been calculated at the B3LYP/6-311++G(d,p) levels.The energies of stationary points along the pathways are calculated at G3 level.The vibration alanalyses and the IRC analyses testified the authenticity of intermediates and transition states.From the research,one can see that the reaction between HCO radical and HO_2 has several pathways and many steps.The results indicate that the main channel is the reaction pathway in which the main products are HCHO and O_2. |
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| Keywords: | HO2 |
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