高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (8): 1442.

• 论文 • 上一篇    下一篇

硝酸氯冰溶胶水解反应过程的计算模拟

王郁文2, 李全松1, 陈雪波1, 方维海1   

  1. 1. 北京师范大学化学系, 北京 100875;
    2. 井冈山师范学院化学系, 吉安 343009
  • 收稿日期:2002-12-10 出版日期:2003-08-24 发布日期:2003-08-24
  • 通讯作者: 方维海(1955年出生),男,博士,教授,博士生导师,从事量子化学研究.E-mail:fangwh@bnu.edu.cn E-mail:fangwh@bnu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20073005,20233020)资助

Computation and Simulation of Hydrolysis of ClONO2on Ice Aerosol

WANG Yu-Wen2, LI Quan-Song1, CHEN Xue-Bo1, FANG Wei-Hai1   

  1. 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;
    2. Department of Chemistry, Jinggangshan Teachers College, Jian 343009, China
  • Received:2002-12-10 Online:2003-08-24 Published:2003-08-24

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被引次数

4

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.

关键词: 反应机理, 硝酸氯, 水解, 从头算

Abstract: The MP2and B3LYPmethods 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 ClONO2take 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 ClONO2with H2O in neutral water was discussed in details.

Key words: Reaction mechanism, ClONO2, Hydrolysis, Ab initio calculation

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