Abstract

Large-scale ab initio MRD CI calculations are carried out for the à 2A 1 and B̃ 2B 2 electronic states of NH 2 in the region of their conical intersection. The potential surfaces and the first-derivative bending vibronic coupling are calculated in the bending and antisymmetric-stretching coordinates and are compared with the results of the small-vibration theory of conical intersections.

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