物理化学学报 >> 2002, Vol. 18 >> Issue (01): 59-61.doi: 10.3866/PKU.WHXB20020113

研究简报 上一篇    下一篇

F原子与臭氧反应机理的量子化学研究

李来才;周红平;田安民   

  1. 四川师范大学化学系,成都 610066; 四川大学化学学院,成都 610064
  • 收稿日期:2001-07-02 修回日期:2001-08-21 发布日期:2002-01-15
  • 通讯作者: 李来才 E-mail:li-laicai@263.net

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

摘要: 用量子化学从头计算UMP2方法,在UPM2/6311+G水平上,研究F 原子与臭氧反应机理,优化了反应物、产物、中间体和过渡态的几何构型,在UQCISD(T)/6311+G水平上计算能量,同时进行零点能校正.研究结果表明, F原子与臭氧之间有很强的反应活性.

关键词: 臭氧, 过渡态, 从头计算方法

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