Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (07): 626-629.doi: 10.3866/PKU.WHXB20030712

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Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction

Li Lai-Cai;Tian An-Min   

  1. Department of Chemistry ,Sichuan Normal University, Chengdu 610066; 1Department of Chemistry, Sichuan University, Chengdu 610065
  • Received:2002-12-16 Revised:2003-02-21 Published:2003-07-15
  • Contact: Li Lai-Cai

Abstract: The geometries of reactants, transition states, intermediates and products on the reaction of CH3(2A′)+O3 have been optimized at the UMP2/6-31++G** level. The transition states and intermediates of the reactions were verified by frequency analysis. The relative single-point energies were further calculated at the UQCISD(T)/6-311++G** level, based on the UMP2/6-311++G** optimized structures. The zero point energy (ZPE) corrections and reaction’s rate constants were also obtained. We used the classic transition state theory to compute the rate constants of the CH3(2A′)+O3 reaction (k=4.73×10-14 cm3•molecule-1•s-1). Compared with the experimental values (k=2.52×10-14 cm3•molecule-1•s-1), our calculated result is in good agreement with experimental datum.

Key words: Reaction mechanism, Transition state, Reaction channel, Ab initio