物理化学学报 >> 1998, Vol. 14 >> Issue (12): 1104-1107.doi: 10.3866/PKU.WHXB19981209

研究简报 上一篇    下一篇

双自由基CF2与O3的反应机理

胡海泉, 刘成卜   

  1. 聊城师范学院物理系,聊城 252059|山东大学化学学院,济南 250100
  • 收稿日期:1997-12-03 修回日期:1998-02-20 发布日期:1998-12-15
  • 通讯作者: 胡海泉

The Reaction Mechanism of the Biradical CF2 and O3

Hu Hai-Quan, Liu Cheng-Bu   

  1. Department of Physics,Liaocheng Teacher's College,Liaocheng 252059|College of Chemistry,Shandong University,Jinan 250100
  • Received:1997-12-03 Revised:1998-02-20 Published:1998-12-15
  • Contact: Hu Hai-Quan

关键词: 从头算, 双自由基CF2, 臭氧, 反应机理, 势能剖面

Abstract:

The reaction mechanism of the singlet biradical CF2 with O3 has been studied by using ab initio method at 6-31G(d) level. The single point energy calculations of the reactants, intermediate, transition state and products of the reaction have been performed by MP2/6-31G(d)method The relative structure data of the reaction species are given The mechanism proposed here is that there are two stages in the reaction the reactant molecules combine first to form an stable energy-enriched intermediate, this stage has no energy barrier, and then the intermediate is decomposed to D=CF2O and O2 the energy barrier of this stage is 230.73 kJ•mol-1(MP2/6-31G(d)HF/6-31G(d)). The reaction is exothermic by 461.06 kJ•mol-1(MP2/6-31G(d)HF/6-31G(d)). The potential energy curve along the reaction path has been obtained by IRC calculations.

Key words: Ab initio, Biradical CF2, Ozone, Reaction mechanism, Potential curve