中国物理B ›› 2008, Vol. 17 ›› Issue (6): 2085-2089.doi: 10.1088/1674-1056/17/6/024

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The structure and the analytical potential energy function of NH2 (X2B1)

刘玉芳, 蒋利娟, 马恒, 孙金锋   

  1. Department of Physics, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2007-07-02 修回日期:2007-09-23 出版日期:2008-06-20 发布日期:2008-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574039 and 10174019), Henan Innovation Project For University Prominent Research Talents (Grant No HAIPUTT2006KYCX002) and the Natural Science Foundation of Education Commi

The structure and the analytical potential energy function of NH2 (X2B1)

Liu Yu-Fang(刘玉芳)†, Jiang Li-Juan(蒋利娟), Ma Heng(马恒), and Sun Jin-Feng(孙金锋)   

  1. Department of Physics, Henan Normal University, Xinxiang 453007, China
  • Received:2007-07-02 Revised:2007-09-23 Online:2008-06-20 Published:2008-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574039 and 10174019), Henan Innovation Project For University Prominent Research Talents (Grant No HAIPUTT2006KYCX002) and the Natural Science Foundation of Education Commi

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摘要： This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311++G (3df, 3pd) level. The ground-state NH2 has a bent (C2v, $X2B1 structure with an angle of 103.05820. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2(C2v, X2B1 have been derived. The potential energy surface of NH2(X2B1 is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.

关键词: molecular structure, analytical potential energy function, dissociation limits

Abstract: This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311++G (3df, 3pd) level. The ground-state NH2 has a bent (C2v, X2B1 structure with an angle of 103.05820. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2(C2v, X2B1 have been derived. The potential energy surface of NH2(X2B1 is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.

Key words: molecular structure, analytical potential energy function, dissociation limits

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.15.A- (Ab initio calculations) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Fm (Bond strengths, dissociation energies) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)