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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (10): 994-997. 上一篇    下一篇

研究简报

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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以6-311＋＋G(3df, 3pd)为基函数, 采用密度泛函理论的B3LYP方法对N2O－分子体系的结构进行了优化计算. 结果表明N2O－分子最稳态为Cs构型, 电子组态为2A', 平衡核间距RN—N＝0.11873 nm, RN—O＝0.13012 nm, 键角∠NNO＝133.94448°, 离解能De＝10.3857 eV, 基态简正振动频率: 弯曲振动频率ν1＝656.7488 cm－1, 对称伸缩振动频率ν2＝998.1562 cm－1, 反对称伸缩振动频率ν3＝1684.3093 cm－1. 并用多体展式理论方法推导出了基态N2O－分子的分析势能函数, 其等值势能图准确地再现了N2O－分子的结构特征和离解能.

关键词: 密度泛函方法, 光谱数据, 势能函数

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