A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866917616432447488 |
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| author | Freibert, Antonia Mendive-Tapia, David Vendrell, Oriol Huse, Nils |
| author_facet | Freibert, Antonia Mendive-Tapia, David Vendrell, Oriol Huse, Nils |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2403_11005 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine Freibert, Antonia Mendive-Tapia, David Vendrell, Oriol Huse, Nils Chemical Physics 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. |
| title | A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2403.11005 |