高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (11): 2129.

• 研究论文 • 上一篇    下一篇

ClONO2与H的反应机理

孙仁安1,2, 陶占良1, 孙延波2, 靳菲1, 韩克利3   

  1. 1. 辽宁师范大学化学系, 大连116029;
    2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春130023;
    3. 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 大连116023
  • 收稿日期:2002-06-20 出版日期:2002-11-24 发布日期:2002-11-24
  • 通讯作者: 孙仁安(1942年出生),男,硕士,教授,从事理论与催化化学研究.E-mail:sg422110@mail.dlptt.ln.cn E-mail:sg422110@mail.dlptt.ln.cn
  • 基金资助:

    吉林大学理论化学计算国家重点实验室;辽宁省教育委员基金资助

The Reaction Mechanism Between ClONO2 and H

SUN Ren-An1,2, TAO Zhan-Liang1, SUN Yan-Bo2, JIN Fei1, HAN Ke-Li3   

  1. 1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China;
    2. State Key Lab of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
    3. State Key Lab of Molecular Reaction Dyanmics, Dalian Institute of Chemical Physics, CAS, Dalian 116023, China
  • Received:2002-06-20 Online:2002-11-24 Published:2002-11-24

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摘要： 在密度泛函理论B3LYP/6-31G*基组下,研究ClONO2+H→HONO2+Cl和ClONO2+H→OH+ClONO(cis)及ClONO2+H→OH+ClONO(trans)的反应机理.计算得到各可能反应途径的过渡态,并经过内禀反应坐标(IRC)分析加以证实.三个反应的活化能垒(分别为19.5,20.0和23.2kJ·mol-1)相差不大,可认为同时发生.但第一个反应放出的热量较多,可以看成是反应的主通道.

关键词: 硝酸氯, 密度泛函理论, 反应机理, 过渡态

Abstract: The reaction mechanisms of reactions ClONO2+H→HONO2+Cl(a), ClONO2+H→OH+ClONO (cis) (b) and ClONO 2+H→OH+ClONO (trans) (c) have been studied with Gaussian 98 program and B3LYP/6-31G* method. The transition states of various possible reaction pathways were obtained and were verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of the three reactions are almost the same and are 19.5, 20.0 and 23.2 kJ·mol-1 respectively. In the dynamic way, considering the activation energy, we conclude that the three reactions can occur simultaneously. Reaction (a) gives so more energy than reaction (b) and (c) that it is more likely to occur.

Key words: ClONO2, Density functional theory, Reaction mechanism, Transition state

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