Erlangen 2022 – scientific programme
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MO: Fachverband Molekülphysik
MO 10: XUV-spectroscopy
MO 10.3: Talk
Wednesday, March 16, 2022, 11:00–11:15, MO-H6
Observing the electronic coherence in uracil via simulated XUV spectra — •Lena Bäuml1, Florian Rott1, Thomas Schnappinger2, and Regina de Vivie-Riedle1 — 1Department of Chemistry, LMU Munich, Germany — 2Department of Physics, Stockholm University, Sweden
The nucleobase uracil exhibits a high photostability due to its ultrafast relaxation process mediated by a S1/S2 conical intersection (CoIn) seam. Here especially the interplay between nuclear and electron dynamics becomes prominent. Applying our NEMol Ansatz[1,2] for coupled electron and nuclear dynamics on the quantum level, we were able to observe a seemingly long-lived electronic coherence for the CoIn-mediated relaxation process in uracil. We will discuss the origin of this longevity and will propose a possible experiment to observe this coherence. Our method of choice is the time-dependent transient XUV/X-ray absorption spectroscopy, since this method is sensitive to the fast changes in electronic structure. Therefore we calculated the transient XUV spectra for the O, N, and C edges based on the complete wavepacket relaxation dynamics after laser excitation. The calculations were performed at the restricted active space perturbation theory (RASPT2) level of theory as outlined by Rott et al.[3].
[1] T. Schnappinger et al., J. Chem. Phys., 154, 134306 (2021).
[2] L. Bäuml et al., Front. Phys., 9, 246 (2021).
[3] F. Rott et al., Structural Dynamics, 8, 034104 (2021).