乙烯自由基与臭氧反应的DFT计算研究

doi:10.3866/PKU.WHXB20040903

Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (09): 1071-1077.doi: 10.3866/PKU.WHXB20040903

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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

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

Abstract

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)

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 Phys. -Chim. Sin. 2004, 20(09), 1071-1077. doi: 10.3866/PKU.WHXB20040903

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

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