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Citation: 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(09): 1071-1077. doi: 10.3866/PKU.WHXB20040903 shu

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

1.
Department of Chemistry, Northwest Normal University, Lanzhou　730070

Received Date: 13 January 2004
Available Online: 15 September 2004

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.
- Reaction mechanism;Ethylene radicals;Ozone;Density functional theory(DFT)
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