【摘要】 采用密度泛函理论计算方法B3LYP和基组6-31G(d,p),对ClONO2+Cl-(H2O)n→Cl2+NO-3(H2O)n(n=0,1,2)的反应机理进行了理论计算研究.研究发现,随着参与反应的水分子数n的增加,反应活化能垒降低.计算结果表明,在冰表面上,水一方面通过氢键的参与形成环形团簇复合物降低活化能;另一方面,水分子作为桥,辅助分子间质子发生迁移,加快反应进程,对反应起到一定的催化作用.这与实验观察到的结果相一致.更多还原

【Abstract】 The reaction mechanism of ClONO₂+Cl^-（H₂O）_n→Cl₂+NO^-₃（H₂O）_n（n=0,1,2） has been studied by using B3LYP/6-31G（d,p） method.The results show that the activation energy barrier drops drastically as the increase of number of water molecules involved in the reaction.Water molecules should participate the formation of circular compound through hydrogen band and reduce energy barrier.At same time,water molecules should act as a bridge,which makes protons transfer easily on ice.The deduction is agreed with experimental results.更多还原