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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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Hauptverfasser: Freibert, Antonia (VerfasserIn) , Mendive-Tapia, David (VerfasserIn) , Vendrell, Oriol (VerfasserIn) , Huse, Nils (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 30 Jul 2024
In: Physical chemistry, chemical physics
Year: 2024, Jahrgang: 26, Heft: 34, Pages: 22572-22581
ISSN:1463-9084
DOI:10.1039/D4CP00914B
Online-Zugang:Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D4CP00914B
Verlag, kostenfrei, Volltext: https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00914b
Volltext
Verfasserangaben:Antonia Freibert, David Mendive-Tapia, Oriol Vendrell and Nils Huse
Beschreibung
Zusammenfassung: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.
Beschreibung:Zuerst veröffentlicht: 30. Juli 2024
Gesehen am 23.07.2025
Beschreibung:Online Resource
ISSN:1463-9084
DOI:10.1039/D4CP00914B

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