Mainz 2026 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 27: Molecular Spectroscopy II
MO 27.6: Vortrag
Donnerstag, 5. März 2026, 15:45–16:00, P 204
The Role of Nuclear Motion in Resonant Inelastixc X-ray Scattering — •Antonia Freibert1,2, Sebastian Eckert3, Vinicius Vaz da Cruz3, Alexander Föhlisch3,4, and Nils Huse2 — 1Department of Mathematics, Technical University of Munich, Boltzmannstraße 3, 85748 Garching b. München — 2Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany — 3Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany — 4Institut für Physik und Astronomie, Universität Potsdam, 14476 Potsdam, Germany
A combined theoretical and experimental study of resonant inelastic X-ray scattering (RIXS) at the nitrogen K-edge for the three diazine isomers pyrazine, pyrimidine, and pyridazine is presented. The RIXS process is simulated using fully time-dependent quantum dynamics with (multilayer) multiconfigurational time-dependent Hartree wavepacket propagation on linear vibronic-coupling Hamiltonians including up to 22 electronic states in full (24D) and reduced (6D) dimensionality. Comparison with experiment shows good agreement and reveals the strong influence of nuclear motion during the short-lived core-excited manifold on the final RIXS spectra. In particular, ultrafast non-adiabatic transitions drive symmetry-breaking distortions that give rise to additional emission bands, while interstate dynamics cause broadening and vibrational structure in the spectra. These findings provide a dynamical description of RIXS and demonstrate the importance of including nuclear motion for accurate RIXS modeling.
Keywords: X-ray spectroscopy; non-adiabatic dynamics; symmetry breaking; quantum dynamics; diazines