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Citation: Li Lai-Cai, Zhou Hong-Ping, Tian An-Min. Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms[J]. Acta Physico-Chimica Sinica, ;2002, 18(01): 59-61. doi: 10.3866/PKU.WHXB20020113 shu

Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms

1.
Department of Chemistry, Sichuan Normal University, Chengdu　610066;Department of Chemistry,　Sichuan University, Chengdu　610064

Received Date: 2 July 2001
Available Online: 15 January 2002

Ab initio calculations of the potential energy surface for the F＋O3 reaction have been performed using the UMP2 methods. The geometry optimizations of the reactants, products, intermediates and transition states were made at the UMP2/6311＋G level. Finally, the reaction potential barriers were calculated more accurately at the UQCISD(T)/6311＋G level. The zeropoint energies are also corrected. The results show that the fluorine atom trends intensively to react with the ozone.
- Ozone;Transition states;Ab initio
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