2024/03/16 by Antonia Freibert, David Mendive‐Tapia, Freibert, Antonia +5 · 1 citation
Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Crystallography and Radiation Phenomena #FOS: Physical sciences #Force Microscopy Techniques and Applications #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.2403.11005
openalex publication_date 2024/03/16 · openalex created_date 2024/03/21 · openalex updated_date 2026/07/28
Recent advancements in ultrashort and intense X-ray sources have enabled the utilisation of resonant inelastic X-ray scattering (RIXS) as a probing technique for monitoring photoinduced dynamics in molecular systems. To account for dynamic phenomena like non-adiabatic transitions across the entire electronic state manifold, a time-dependent framework is crucial. Here, we introduce a fully time-dependent approach for calculating transient RIXS spectra using wavepacket dynamics simulations, alongside an explicit treatment of the X-ray probe pulse that surpasses Kramers-Heisenberg-Dirac constraints. Our analysis of pyrazine at the nitrogen K-edge underscores the importance of considering motion effects in all electronic states involved in the transient RIXS process. As a result, we propose a numerically exact approach to computationally support and predict cutting-edge time-resolved RIXS experiments.