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.
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Cave et al. (1988) studied this question.