| CH2(X3B1)+O2→CH2O+O(3P)自由基反应机理理论研究 |
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| 引用本文： | 李顺来,冯文林,李宗和.CH2(X3B1)+O2→CH2O+O(3P)自由基反应机理理论研究[J].北京化工大学学报(自然科学版),2002,29(1):79-81. |
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| 作者姓名： | 李顺来 冯文林 李宗和 |
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| 作者单位： | 1. 北京化工大学理学院,北京,100029;2. 北京师范大学化学系,北京,100875 |
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| 基金项目： | 高等学校博士学科点专项科研项目;1999002715; |
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| 摘 要： | 采用相关能校正自洽场分子轨道MP2/6-311G**从头计算法,结合能量梯度法研究了CH2(X3B1)+O2→CH2O+O的反应机理,优化了反应势能面上反应物、过渡态、中间体和产物的几何构型,并采用内禀反应坐标理论(IRC)计算了该反应的反应途径,得出该反应为一历经中间体的分步反应,支持了实验工作者提出的机理.
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| 关 键 词： | CH2 O2 自由基 反应机理 理论研究 |
Theories of the reaction CH2(X3B1)+O2→CH2O+O(3P) |
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| LI Shun lai,FEN Wen lin,LI Zong he.Theories of the reaction CH2(X3B1)+O2→CH2O+O(3P)[J].Journal of Beijing University of Chemical Technology,2002,29(1):79-81. |
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| Authors: | LI Shun lai FEN Wen lin LI Zong he |
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| Institution: | LI Shun lai 1 FEN Wen lin 1 LI Zong he 2 |
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| Abstract: | The radical reaction CH 2(X3B1)+O 2→CH 2O+O was investigated by MP2/6- 311G ** ab inito SCF MO method and energy gradient technology. All the geometric structures of reactants, products, transition states and intermediates were optimized. Specific reaction mechanism was studied by IRC method. It was found that this reaction proceeds via intermediates and is divided into three steps. The results of the theoretical research support the mechanism of the reaction proposed by the experimental scientists |
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| Keywords: | CH 2 O 2 radical reaction mechanism theoretical research |
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