南极冰表面上ClONO_2与Cl^-的反应机理研究  

Study of reaction mechanism between ClONO_2 and Cl^- on Ice Surface the South Polar

作　　者：方芳[1] 迟绍明[1] 田国才[1] 陶建民[1] 李国宝[1] 

机构地区：[1]云南师范大学化学化工学院,云南昆明650092

出　　处：《云南师范大学学报（自然科学版）》2004年第3期34-38,共5页Journal of Yunnan Normal University:Natural Sciences Edition

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。The reaction mechanism of reaction ClONO_2+Cl^-(H_2O)_n→Cl_2+NO_3(H_2O)_n(n=0,1) has been studied with Gausian 98, B_3LYP/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.

关 键 词：南极 冰表面 反应机理 量子化学 密度泛函理论 硝酸氯 氯离子 臭氧空洞 

分 类 号：P402[天文地球—大气物理学与大气环境] P421.33[天文地球—大气科学及气象学]