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

Authors

Robert J. Cave, Harvey Mudd CollegeFollow
Ernest R. Davidson, Indiana University - Bloomington

Document Type

Article

Department

Chemistry (HMC)

Publication Date

1988

Abstract

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 ¹B_u and 2 ¹A_g states for each molecule. We obtain good agreement with experimental 0-0 transition energies for the 1 ¹B_u, states. For both molecules the 1 ¹B_u, and 2 ¹A_g 0-0 transition energies are found to be essentially equal. The energies of the 2 ¹A_g states are shown to be highly sensitive to geometric variations.

Rights Information

© 1988 Published by Elsevier B.V.

DOI

10.1016/0009-2614(88)80297-5

Recommended Citation

Robert J. Cave, Ernest R. Davidson, Non-vertical excitation energies for low-lying singlet states of butadiene and hexatriene, Chemical Physics Letters, Volume 148, Issues 2–3, 8 July 1988, Pages 190-196, ISSN 0009-2614, http://dx.doi.org/10.1016/0009-2614(88)80297-5. (http://www.sciencedirect.com/science/article/pii/0009261488802975)