Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (01): 59-61.doi: 10.3866/PKU.WHXB20020113

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

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

  1. Department of Chemistry, Sichuan Normal University, Chengdu 610066;Department of Chemistry, Sichuan University, Chengdu 610064
  • Received:2001-07-02 Revised:2001-08-21 Published:2002-01-15
  • Contact: Li Lai-Cai E-mail:li-laicai@263.net

Abstract: 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.

Key words: Ozone, Transition states, Ab initio