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.
Received: 02 July 2007
Revised: 23 September 2007
Accepted manuscript online:
PACS:
31.50.Bc
(Potential energy surfaces for ground electronic states)
(Rotation, vibration, and vibration-rotation constants)
Fund: 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
Cite this article:
Liu Yu-Fang(刘玉芳), Jiang Li-Juan(蒋利娟), Ma Heng(马恒), and Sun Jin-Feng(孙金锋) The structure and the analytical potential energy function of NH2 (X2B1) 2008 Chin. Phys. B 17 2085
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