| CH_3+O(~3P)反应机理的理论研究 |
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| 引用本文： | 周玉炳.CH_3+O(~3P)反应机理的理论研究[J].河西学院学报,2007,23(2):36-39. |
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| 作者姓名： | 周玉炳 |
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| 作者单位： | 河西学院化学系,甘肃,张掖,734000 |
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| 摘 要： | 利用泛函密度理论方法在B3LYP/6-311++G(d,p)//CCSD(T)/6-311++G(d,p)水平上对CH3+O(3P)反应进行了理论研究.在B3LYP/6-311++G(d,p)水平上优化了反应途径上反应物、中间体、过渡态和产物的几何结构.通过谐振频率和内禀反应坐标(IRC)计算,验证了反应物、中间体、过渡态和产物之间的相关性,并在CCSD(T)/6-311++G(d,p)水平上进行了单点能计算.结构表明,该反应有多个通道,产物分别是H2CO+H,HCO+H2,CO+H+H2和OH+CH2,主要反应通道为c5.这与实验观察到的结果相一致.
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| 关 键 词： | CH3甲基自由基 O(3P)原子 泛函密度理论 反应机理 过渡态 |
| 文章编号： | 24204899 |
| 修稿时间： | 11 1 2006 12:00AM |
The Theoretical Study on the Reaction Mechanism of CH3 with O(3P) |
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| ZHOU Yu-bing.The Theoretical Study on the Reaction Mechanism of CH3 with O(3P)[J].Journal of Hexi University,2007,23(2):36-39. |
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| Authors: | ZHOU Yu-bing |
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| Institution: | Department of Chemistry, Hexi University, Zhangye Gansu 734000 |
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| Abstract: | The mechanism for the reaction of CH3 radical with O atom has been investigated theoretically at the B3LYP/6-311++ G(d,p)//CCSD(T)/ 6-311++G(d,p) level.The geometries of reactants,intermediates,transition states and products for CH3+O reaction ware calculated at the B3LYP/6-311++G(d,p) level.The transition states and intermediates of the reaction were verified by frequency analysis.The intrinstic reaction coordinate(IRC) calculations at the same level were also carried out to check the connection between all the critical structures located on the potential energy surface.Single point energies were calculated on the CCSD(T)/6-311++G(d,p) level.The results show that the reaction system of the title reaction involves many channels,producting H2CO+H,HCO+H2,H+CO+H2和 OH+CH2 products,respectively.The c5 is the dominant reaction channel.which agrees with the experimental. |
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| Keywords: | CH3 radical O(3P) atom DFT reaction mechanism transition state |
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