| Autor: |
Freibert, Antonia, Mendive-Tapia, David, Vendrell, Oriol, Huse, Nils |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 9/14/2024, Vol. 26 Issue 34, p22572-22581, 10p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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