Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (09): 838-840.doi: 10.3866/PKU.WHXB20020915

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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

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