Reaction mechanism of chlorine nitrate with HCl on ice surface

On the line of multi-molecule-formed transition state mechanism,reactionof 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 sub...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 240.2 kJ.mol(-1) at MP2//HF/6-31G(d) level.The barriers drop substantially with the involvement of water molecules. The barrier of reaction of ClONO2 with 2H(2)O . HCl is 4.6 kJ.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.SCI(E)中文核心期刊要目总览(PKU)中国科学引文数据库(CSCD)10015-71