Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (22): 2235-2240. Previous Articles     Next Articles

Original Articles

U原子和CO反应机理的第一性原理的理论研究

熊忠华*,1,2, 罗德礼1, 陈琦1, 郑秀梅1   

  1. (1中国工程物理研究院 绵阳 621900)
    (2中国原子能科学研究院 北京 102314)
  • 收稿日期:2005-10-24 修回日期:2005-12-26 出版日期:2006-11-28 发布日期:2006-11-28
  • 通讯作者: 熊忠华

The First Principle Study on Reaction of U Atom with CO

XIONG Zhong-Hua*,1,2; LUO De-Li1; CHEN Qi1; ZHENG Xiu-Mei1   

  1. (1 China Academy of Engineering Physics, Mianyang 621900)
    (2 China In-stitute of Atomic Energy, Beijing 102314)
  • Received:2005-10-24 Revised:2005-12-26 Online:2006-11-28 Published:2006-11-28
  • Contact: XIONG Zhong-Hua

Various possible reaction channels of U atom with CO molecule have been presented based on relevant experimental results. The geometry structure, harmonic frequency and total energy of all species have been calculated and studied by the first principle, and the calculated results show that CUO and (η2-C2)UO2 are the stable products in the primary and secondary reaction. Attacking CO from C atom or side position by U atom has been presented as the most possible reaction channel, and reaction mechanism has also been explained by molecular orbital theory.

Key words: molecular orbital theory, the first principle, reaction channel