Abstract
Using a MNDO formalism, we have calculated the more stable geometries of the ground and excited singlet states of 1,4-diphenylbutadiene (DPB). We show that the angle between the phenyl plane and the polyene plane is important. In the ground state, the phenyl angle corresponding to equilibrium is near 75°. In the excited B u + state, the corresponding value is near 30°. Our results show that significant conformational change occurs in the excited singlet states. Such a change determines the level ordering of the singlet excited states, and particularly the B u + and A g − excited states.
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