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Citation: Li Lai-Cai, Zhou Hong-Ping, Tian An-Min. Ab Initio Study on the Mechanism of Ozone and NH₂ Radicals Reaction[J]. Acta Physico-Chimica Sinica, ;2002, 18(09): 838-840. doi: 10.3866/PKU.WHXB20020915 shu

Ab Initio Study on the Mechanism of Ozone and NH₂ Radicals Reaction

1.
Department of Chemistry, Sichuan University, Chengdu 　610064; Center of Analysis and Test Southwest Jiaotong University, Chengdu 　610031;Department of Chemistry, Sichuan Normal University, Chengdu　610066

Received Date: 10 December 2001
Available Online: 15 September 2002

Ab initio UMP2(full) method has been used to study the mechanism of NH2＋O3 reaction. The geometry configurations of reactants,productions, intermediates and transition states were optimized at 6-31G* level, and the energy parameters were calculated using Ganssian-3(G3) model. The results show that there are two different pathways for the reaction of NH2 radicals with ozone. One of them has very low activation energy, so it happens easily. Therefore, the results of this theoretical study indicate that NH2 radicals in the atmosphere are able to deplete ozone remarkably.
- Ozone;Transition states;NH₂ radicals;Ab initio
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Ab Initio Study on the Mechanism of Ozone and NH2 Radicals Reaction

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通讯作者: 陈斌, bchen63@163.com

Ab Initio Study on the Mechanism of Ozone and NH₂ Radicals Reaction