| H2CO与HO自由基反应机理的理论研究 |
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| 引用本文： | 朱元强,李来才.H2CO与HO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),2005,28(6):695-698. |
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| 作者姓名： | 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 |
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| 基金项目： | 四川省青年科学基金资助项目 |
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| 摘 要： | 采用密度泛函理论(DFT)的B3LYP方法,在6-311 G(d,p)基组水平上研究了H2CO与HO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.研究发现:H2CO与HO自由基反应的两条反应通道都是可行的,其生成产物是H2,CO2和H原子.从构型参数看,对于经典分子的计算结果与文献值很接近,表明计算的结果是可靠的.
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| 关 键 词： | 反应机理 过渡态 活化能 |
| 文章编号： | 1001-8395（2005）06-0695-04 |
| 收稿时间： | 2004-04-29 |
| 修稿时间： | 2004年4月29日 |
Theoretical Study on the Reaction Mechanism of H2CO and HO Reaction |
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| ZHU Yuan-qiang,LI Lai-cai.Theoretical Study on the Reaction Mechanism of H2CO and HO Reaction[J].Journal of Sichuan Normal University(Natural Science),2005,28(6):695-698. |
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| Authors: | ZHU Yuan-qiang LI Lai-cai |
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| Abstract: | Density function theory method,B3LYP was performed to study the reaction mechanism of the reaction between H_2CO and HO. The geometric configurations of reactants,intermediates,transition states and products were optimized by B3LYP method at the 6-311 G(d,p) level.Comparing the two pathways' activation energies,one can find that the two pathways are feasible.The products of the reaction of H_2CO HO are H_2,CO_2 and H atom.As to the configuration of classic molecules,our calculated results are in good agreement with the values in literature.So,the calculated results should be reliable. |
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| Keywords: | Reaction mechanism Transition state Activation energy |
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