A theoretical investigation of some low-lying electronic states of imidazole

Machado, Francisco B. C.; Davidson, Ernest R.
August 1992
Journal of Chemical Physics;8/1/1992, Vol. 97 Issue 3, p1881
Academic Journal
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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