【摘要】 文章采用量子化学中的密度泛函理论计算方法B3LYP和基组6-31G(d,p),研究了ClONO2+Cl-(H2O)n→NO-3(H2O)n+Cl2(n=0,1)的反应机理。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,水通过氢键的参与和水化,对该反应起到一定的催化作用,这与实验观察到的结果一致,可以解释南极春季平流层出现的臭氧空洞。更多还原

【Abstract】 The reaction mechanism of reaction ClONO₂+Cl^-（H₂O）_n→Cl₂+NO₃（H₂O）_n（n=0,1） has been studied with Gausian 98, B₃LYP/6-31G（d,p） method. The result show that the barrier height drops drastically as the number of water molecules involved in the reaction increase because, in some extent, water has catalytic character reaction through hydrogenous bond and hydration on the ice surface. This is agreed with experimental results. It may be explained the emergence of the ozone pole in the stratosphere on the south polar in spring.更多还原