物理化学学报 >> 1998, Vol. 14 >> Issue (01): 5-7.doi: 10.3866/PKU.WHXB19980102

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在冰表面上硝酸氯和氯化氢反应的机理

徐四川, 赵新生   

  1. 北京大学化学系，北京 100871
  • 收稿日期:1997-10-23 修回日期:1997-11-19 发布日期:1998-01-15
  • 通讯作者: 赵新生

Reaction Mechanism of Chlorine Nitrate with HCl on lce Surface

Xu Si-Chuan, Zhao Xin-Sheng   

  1. Department of Chemistry,Peking University,Beijing 100871
  • Received:1997-10-23 Revised:1997-11-19 Published:1998-01-15
  • Contact: Zhao Xin-Sheng

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关键词: 硝酸氯, 氯化氢, 反应机理, 冰表面, 臭氧洞

Abstract:

On the line of multi-molecule-formed transition state mechanism, reaction of ClONO2 with HCl on ice surface was investigated with model system by theoretical ab initio calculations. In the gas phase, the barrier of reaction of ClONO2 with HCl is 240.2kJ•mol-1at MP2HF/6-31G(d) level. The barriers drop substantially with the involvement of water molecules. The barrier of reaction of ClONO2 with 2H2O•HCl is 4.6kJ•mol-1 at the same theoretical level which suggests that the reaction of ClONO2 with HCl can occur readily on ice surface. The detailed account will be published in near future.

Key words: Chlorine nitrate, Hydrogen chloride, Reaction mechanism, Ice surface, Ozone hole