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Citation: Li Lai-Cai, Tian An-Min. Quantum Study on the Reaction Mechanism of CH₃(²A′) Radicals with Ozone Reaction[J]. Acta Physico-Chimica Sinica, ;2003, 19(07): 626-629. doi: 10.3866/PKU.WHXB20030712 shu

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 Date: 16 December 2002
Available Online: 15 July 2003

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 od agreement with experimental datum.
- Reaction mechanism;Transition state;Reaction channel;Ab initio
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Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction

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