Results are presented from ab initio CI calculations on several low-lying singlet and triplet states of imidazole. The lowest triplet state is predicted to be the 1 3A′ state, having essentially valencelike π−π* character. The lowest singlet state is a Rydberg state representing the π−R3s excitation. Results are also presented for several states of the cation including some shake-up states.
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Machado et al. (1992) studied this question.
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