| 乙烯自由基与臭氧反应的DFT计算研究 |
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| 引用本文： | 王永成,戴国梁,耿志远,吕玲玲,王冬梅.乙烯自由基与臭氧反应的DFT计算研究[J].物理化学学报,2004,20(9):1071-1077. |
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| 作者姓名： | 王永成 戴国梁 耿志远 吕玲玲 王冬梅 |
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| 作者单位： | Department of Chemistry, Northwest Normal University, Lanzhou 730070 |
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| 基金项目： | 甘肃省教育厅基金(021-22)资助项目~~ |
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| 摘 要： | 采用密度泛函B3LYP/6-311G**水平计算研究了O3氧化乙烯基（C2H3）的机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标（IRC）计算和频率分析方法,对过渡态进行了验证.结果表明，乙烯基（C2H3）与O3之间有很强的反应活性.
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| 关 键 词： | 反应机理 乙烯基 臭氧 密度泛函理论 |
| 收稿时间： | 2004-01-13 |
| 修稿时间： | 2004年1月13日 |
A Density Functional Theory(DFT)Study on the Reaction of Ozone with Ethylene Radicals |
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| Wang Yong-Cheng,Dai Guo-Liang,Geng Zhi-Yuan,Lü Ling-Ling,Wang Dong-Mei.A Density Functional Theory(DFT)Study on the Reaction of Ozone with Ethylene Radicals[J].Acta Physico-Chimica Sinica,2004,20(9):1071-1077. |
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| Authors: | Wang Yong-Cheng Dai Guo-Liang Geng Zhi-Yuan Lü Ling-Ling Wang Dong-Mei |
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| Institution: | Department of Chemistry, Northwest Normal University, Lanzhou 730070 |
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| Abstract: | The reaction mechanism between ozone and ethylene radical (C2H3) has been studied using the density functional theory ( DFT ) at B3LYP/6-311Glevel.The geometries for reactants,the transition states and the products were completely optimized.All the transition states are verified by the vibrational analysis and the intrisic reaction coordinate ( IRC ) calculations.The results show that the ethylene radical (C2H3) trends intensively to react with the ozone. |
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| Keywords: | Reaction mechanism Ethylene radicals Ozone Density functional theory(DFT) |
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