Abstract: | The INDO/2 version of the average hole potential (AHP) model is analyzed. The model is applied to study the geometric features, molecular inversion barriers, singlet-triplet splittings, etc., of a few small carbonyl molecules (H2CO, HFCO, F2CO) in the 1,3nπ* states with partial as well as complete optimization of all geometric parameters in the excited states. The results are compared with those obtained by a simple hole-potential (HP) model. |