Femtosecond x-ray absorption spectroscopy of pyrazine at the nitrogen K-edge: on the validity of the Lorentzian limit
We calculate the femtosecond x-ray absorption spectrum of pyrazine at the nitrogen K-edge including the wavepacket dynamics in both the valence and core-excited state manifolds. We do not invoke the widely used short-time (or Lorentzian) approximation which neglects the nuclear dynamics after the x-...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
2021
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| In: |
Journal of physics. B, Atomic, molecular and optical physics
Year: 2021, Volume: 54, Issue: 24 |
| ISSN: | 1361-6455 |
| DOI: | 10.1088/1361-6455/ac3846 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1088/1361-6455/ac3846
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| Author Notes: | Antonia Freibert, David Mendive-Tapia, Nils Huse and Oriol Vendrell |
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| 245 | 1 | 0 | |a Femtosecond x-ray absorption spectroscopy of pyrazine at the nitrogen K-edge |b on the validity of the Lorentzian limit |c Antonia Freibert, David Mendive-Tapia, Nils Huse and Oriol Vendrell |
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| 520 | |a We calculate the femtosecond x-ray absorption spectrum of pyrazine at the nitrogen K-edge including the wavepacket dynamics in both the valence and core-excited state manifolds. We do not invoke the widely used short-time (or Lorentzian) approximation which neglects the nuclear dynamics after the x-ray probe excitation. Instead, we calculate the x-ray-induced polarization in the time-domain where the optical pump as well as x-ray probe pulses are explicitly described. While the non-adiabatic population transfer following the optical excitation is well reproduced in the Lorentzian limit the transient x-ray absorption spectra obtained under this approximation lack some vibronic features, even when considering the short core-hole lifetime of nitrogen. We further demonstrate the effect of an increasingly longer pulse on the observed photo-triggered wavepacket dynamics which are blurred to the point that the x-ray probe response becomes effectively time-independent. | ||
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