X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation, data files

Electronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized ¹B_2u (ππ*) (S₂) and ¹B_3u (nπ*) (S₁) states, the participation of the optically dark ¹A_u (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations. The present material contains files produced in the course of data acquisition and the output of the theoretical simulations.