Non-vertical Excitation Energies for Low-lying Singlet States of Butadiene and Hexatriene

Document Type



Chemistry (HMC)

Publication Date



Results are presented from ab initio CI calculations for three low-lying singlet states of all-trans-butadiene and -hexatriene. Using estimates of relaxed (planar) excited-state geometries we have calculated 0-0 excitation energies for the 1 1Bu and 2 1Ag states for each molecule. We obtain good agreement with experimental 0-0 transition energies for the 1 1Bu, states. For both molecules the 1 1Bu, and 2 1Ag 0-0 transition energies are found to be essentially equal. The energies of the 2 1Ag states are shown to be highly sensitive to geometric variations.

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© 1988 Published by Elsevier B.V.