高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (12): 2344.

• 研究论文 • 上一篇    下一篇

NH2(X2B1)与CH4反应机理的理论研究

孙仁安1,2, 靳菲1, 孙延波2, 陶占良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:2002-12-24 发布日期:2002-12-24
  • 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:sg 422110@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;辽宁省教育委员会基金资助

Theoretical Studies on Mechanism of NH2(X2B1) and CH4

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

  1. 1. Department of Chemistry, Liaoning Normal University, Dalian 116029;
    2. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023;
    3. State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, CAS, Dalian 116023, China
  • Received:2002-06-20 Online:2002-12-24 Published:2002-12-24

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摘要： 在密度泛函理论B3LYP/6-311G*水平下,研究了NH2与CH4的反应机理.通过振动频率和内禀反应坐标(IRC)分析,对反应过渡态进行了确认.在QCISD(T)/6-311G*水平下进行了单点能计算,并进行了零点能校正,结果表明,反应NH2+CH4→NH3+CH3是主要的反应通道.

关键词: 密度泛函理论, 反应机理, NH2(X2B1), CH4

Abstract: The mechanisms of the reaction NH2+CH4→NH3+CH3, NH2+CH4→CH3NH2+H have been studied at B3LYP/6-311G* level of density functional theory. The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate(IRC). Furthermore, we obtained the energy barriers of two reactions with QCISD(T)/6-311G* and are corrected by zero-point energy. The information along the two reaction paths was gained. It is found that the reaction NH2+CH4→NH3+CH3 is main reaction pathway.

Key words: Density functional theory, Reaction Mechanism, NH2(X2B1), CH4

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