X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation, data files
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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 <sup>1</sup>B<sub>2u</sub> (ππ*) (S<sub>2</sub>) and <sup>1</sup>B<sub>3u</sub> (nπ*) (S<sub>1</sub>) states, the participation of the optically dark <sup>1</sup>A<sub>u</sub> (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.
