| The structure and the analytical potential energy function of NH2 （X^2B1） |
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| 引用本文： | 刘玉芳,蒋利娟,马恒,孙金锋.The structure and the analytical potential energy function of NH2 （X^2B1）[J].中国物理 B,2008,17(6):2085-2089. |
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| 作者姓名： | 刘玉芳 蒋利娟 马恒 孙金锋 |
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| 作者单位： | Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Physics, Henan Normal University, Xinxiang
453007, China |
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| 基金项目： | 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, X^2B1） structure with an angle of 103.0582°. 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, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.
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| 关 键 词： | 分子结构 势能 离解有限性 物理研究 |
| 收稿时间： | 7/2/2007 12:00:00 AM |
The structure and the analytical potential energy function of NH2 (X2B1) |
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| Liu Yu-Fang,Jiang Li-Juan,Ma Heng and Sun Jin-Feng.The structure and the analytical potential energy function of NH2 (X2B1)[J].Chinese Physics B,2008,17(6):2085-2089. |
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| Authors: | Liu Yu-Fang Jiang Li-Juan Ma Heng and Sun Jin-Feng |
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| Institution: | Department of Physics, Henan Normal University, Xinxiang
453007, China |
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| 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. |
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| Keywords: | molecular structure analytical
potential energy function dissociation limits |
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