"A Theoretical Investigation of Several Low-Lying States of trans, tra" by Robert J. Cave and Ernest R. Davidson
 

Document Type

Article

Department

Chemistry (HMC)

Publication Date

1988

Abstract

Results from ab initio calculations concerning several low-lying electronic states of trans,trans-1,3,5-hexatriene are presented and compared with experimental and previous theoretical results. The lowest excited singlet state is predicted to be the ¹B_u state, having essentially valencelike π → π* character. The nominally doubly excited 2¹A_g state is found to lie approximately 0.6-0.9 eV above the 1¹B_u state. Results are also presented for several Rydberg states. The implications of the present results for current parametrizations of semiempirical π molecular orbital schemes are discussed.

Rights Information

© 1988 American Chemical Society

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