Vibronic interactions in the ground and two excited states of the imidazole radical cation, X 2
A ″(π− 1), A 2 A′(nσ− 1), and B 2 A ″(π− 1), and the associated nuclear dynamics were
studied theoretically. The results were used to interpret the recent photoelectron
measurements [M. Patanen et al., J. Chem. Phys. 155, 054304 (2021)]. The present high-
level electronic structure calculations employing, in particular, the single, double, and triple
excitations and equation-of-motion coupled-cluster method accounting for single and double …