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

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 (C_2v, 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(C_2v, 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.