Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (01): 5-7.doi: 10.3866/PKU.WHXB19980102

• Communication • Previous Articles     Next Articles

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

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