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 reacti...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 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 HcCl can occur readily on ice surface,. The detailed accont will be published in near future.展开更多
文摘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 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 HcCl can occur readily on ice surface,. The detailed accont will be published in near future.
