高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (10): 1903.

• 研究论文 • 上一篇    下一篇

ClONO2与Cl(2P3/2)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:2002-10-24 发布日期:2002-10-24
  • 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基金资助;辽宁省教委基金资助

Reaction Mechanism Between ClONO2 and Cl(2P3/2)

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 Dynamics, Dalian Institute of Chemical Physics, CAS 116023, China
  • Received:2002-06-20 Online:2002-10-24 Published:2002-10-24

摘要: 在密度泛函理论B3LYP/6-31G*水平上,研究了ClONO2+Cl(2P3/2)Cl2+NO3和ClONO2+Cl(2P3/2)ClO+ClONO(cis)及ClONO2+Cl(2P3/2)ClOCl+NO2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.反应ClONO2+Cl(2P3/2)Cl2+NO3反应活化能垒最低,为4.5kJ/mol,是反应主通道.

关键词: 硝酸氯, 密度泛函理论, 反应机理, 过渡态

Abstract: The reaction mechanism of reaction ClONO2+Cl(2P3/2) Cl2+NO3(a) and the reaction ClONO2+Cl(2P3/2)ClO+ClONO(cis)(b) and the reaction ClONO2+Cl(2P3/2)ClOCl+NO2 has been studied with Gaussian 98, B3LYP/6-31G* method. The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of reactions (a), (b) and (c) are 4.5, 57.6 and 37.3 kJ·mol-1, respectively. In comparison with the reactions (b) and (c) , reaction (a) is the main reaction because of this activation energy.

Key words: ClONO 2, Density functional theory, Reaction mechanism, Transition state

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