硝酸氯冰溶胶水解反应过程的计算模拟  

Computation and Simulation of Hydrolysis of ClONO_2 on Ice Aerosol

作　　者：王郁文[1] 李全松[2] 陈雪波[2] 方维海[2] 

机构地区：[1]井冈山师范学院化学系,吉安343009 [2]北京师范大学化学系,北京100875

出　　处：《高等学校化学学报》2003年第8期1442-1446,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 0 730 0 5 ;2 0 2 330 2 0 )资助

摘　　要：用二级微扰 (MP2 )和密度泛函理论 (B3LYP) ,辅以不同的基组 ,对硝酸氯在冰表面上水解反应的机理进行了理论计算研究 .根据关键部位化学键的松弛效应和关键原子的电荷分布 ,对冰表面催化的原因进行了深入分析 .水分子一方面作为桥 ,辅助分子间质子发生迁移 ;另一方面作为连续介质 ,通过偶极相互作用加快硝酸氯的水解过程 .The MP2 and B3LYP methods have been used to study the mechanism of the hydrolysis of chlorine nitrate. The calculation was performed with 6-31G * and 6-31G ** basis sets. On one hand, one to three water molecules act as a bridge, which makes the hydrolysis of ClONO 2 take place easily. On the other hand, the solvent is considered to be uniformly dielectric and its effects were considered by using Onsager model of solvent cage. The relationship between the reactivity and structure for the complexes of ClONO 2 with H 2O in neutral water was discussed in details.

关 键 词：硝酸氯 冰溶胶 水解反应过程 计算模拟 从头算 反应机理 结构催化机理 

分 类 号：O623.712[理学—有机化学] O621.256.5[理学—化学]