【摘要】 对硝酸氯与一，二，三个水分子的反应作为硝酸氯在冰表面上反应的模型进行了理论研究．MP2更多还原

【Abstract】 The reactions of CIONO2 with mH2O (n=1.2,3) as model reactions of CIONO2 on ice surface were investigated by theoretical ab initio calculations. In the gas phase, the barrier of the reaction of CIONO2 with H2O is 284.8 kJ·mol-1 at MP2/HF/6-31G(d) level. The barrier of the reaction is dramatically reduced as the number of water involved in the reaction is increased.The experimental result of the precursor of the product HOCl in the reaction of CIONO2 on ice surface was explained. On the line of multi-molecule-formed transition state (MTS) mechanism,the possibility of hydration further reducing the barrier was discussed. The MTS mechanism can explain all the experimental results up to date.更多还原