物理化学学报 >> 2004, Vol. 20 >> Issue (09): 1071-1077.doi: 10.3866/PKU.WHXB20040903

研究论文 上一篇    下一篇

乙烯自由基与臭氧反应的DFT计算研究

王永成;戴国梁;耿志远;吕玲玲;王冬梅   

  1. 西北师范大学化学化工学院,兰州 730070
  • 收稿日期:2004-01-13 修回日期:2004-04-12 发布日期:2004-09-15
  • 通讯作者: 王永成 E-mail:xiaodaishu79@tom.com

A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals

Wang Yong-Cheng;Dai Guo-Liang;Geng Zhi-Yuan;Lü Ling-Ling;Wang Dong-Mei   

  1. Department of Chemistry, Northwest Normal University, Lanzhou 730070
  • Received:2004-01-13 Revised:2004-04-12 Published:2004-09-15
  • Contact: Wang Yong-Cheng E-mail:xiaodaishu79@tom.com

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.

关键词: 反应机理, 乙烯基, 臭氧, 密度泛函理论

Abstract: The reaction mechanism between ozone and ethylene radical (C2H3) has been studied using the density functional theory (DFT) at B3LYP/6-311G** level. 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.

Key words: Reaction mechanism, Ethylene radicals, Ozone, Density functional theory(DFT)