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.
@article{arxiv.2403.11005,
title = {A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine},
author = {Antonia Freibert and David Mendive-Tapia and Oriol Vendrell and Nils Huse},
journal= {arXiv preprint arXiv:2403.11005},
year = {2024}
}