物理化学学报 >> 2002, Vol. 18 >> Issue (09): 838-840.doi: 10.3866/PKU.WHXB20020915

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NH2自由基与O3反应机理的从头计算

李来才;周红平;田安民   

  1. 四川大学化学系，成都　610064; 西南交通大学分析测试中心，成都　610031; 四川师范大学化学系，成都　610066
  • 收稿日期:2001-12-10 修回日期:2002-03-29 发布日期:2002-09-15
  • 通讯作者: 李来才 E-mail:li-laicai@263.net

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

Li Lai-Cai;Zhou Hong-Ping;Tian An-Min   

  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:2001-12-10 Revised:2002-03-29 Published:2002-09-15
  • Contact: Li Lai-Cai E-mail:li-laicai@263.net

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摘要： 采用量子化学从头计算的UMP2(full)方法研究了NH2自由基与臭氧的反应机理，优化了反应物、中间体、过渡态和产物的几何构型，并做了频率分析.结果表明, NH2自由基与臭氧反应有两条反应通道，其中一条反应活化能很小，反应极易发生.化学反应热的计算结果与实验结果吻合较好.

关键词: 臭氧, 过渡态, NH2自由基, 从头计算方法

Abstract: 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.

Key words: Ozone, Transition states, NH2 radicals, Ab initio