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Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (10): 994-997. Previous Articles     Next Articles

Reports

基态N2O－的势能函数研究

黄多辉1,2, 王藩侯*,1, 朱正和3   

  1. (1宜宾学院计算物理重点实验室 宜宾 644007)
    (2宜宾学院物理与电子信息系 宜宾 644007)
    (3四川大学原子分子物理研究所 成都 610065)
  • 投稿日期:2006-07-22 修回日期:2006-11-20 发布日期:2007-05-28
  • 通讯作者: 王藩侯

Study of Potential Energy Function for Ground State N2O－

HUANG Duo-Hui1,2; WANG Fan-Hou*,1; ZHU Zheng-He3   

  1. (1 Yibin University Key Laboratory of Computational Physics, Yibin University, Yibin 644007)
    (2 Department of Physics and Electronic Information, Yibin University, Yibin 644007)
    (3 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)
  • Received:2006-07-22 Revised:2006-11-20 Published:2007-05-28
  • Contact: WANG Fan-Hou

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Density functional methods (B3LYP) with 6-311＋＋G(3df, 3pd) basis has been used to optimize the possible structure of N2O－ molecule. The results show that the ground state of N2O－ (Cs) molecule is 2A' state. The equilibrium geometry, dissociation energy and harmonic frequency were calculated, and the results show that RN—N＝0.11873 nm, RN—O＝0.13012 nm, ∠NNO＝133.94448°, and De＝10.3857 eV, and the bending vibrational frequency ν1＝656.7488 cm－1, symmetric stretch frequency ν2＝998.1562 cm－1, asymmetric stretch frequency ν3＝1684.3093 cm－1, respectively. Analytical potential energy function for N2O－ has been derived by using many-body expansion method, which was successfully used for describing the equilibrium geometry of N2O－.

Key words: density functional method, spectrum data, potential energy function