A fully dynamical description of time-resolved resonant inelastic X-ray scattering of pyrazine
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 relevant...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
30 Jul 2024
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| In: |
Physical chemistry, chemical physics
Year: 2024, Volume: 26, Issue: 34, Pages: 22572-22581 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/D4CP00914B |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D4CP00914B Verlag, kostenfrei, Volltext: https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00914b 
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| Author Notes: | Antonia Freibert, David Mendive-Tapia, Oriol Vendrell and Nils Huse |
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| 520 | |a 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 relevant 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 nuclear 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. | ||
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