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 103.0582°. 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, 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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