吡嗪的时间分辨共振非弹性X射线散射的全动力学描述
A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine
AI总结：
本文提出一种完全含时的方法，利用波包动力学模拟计算瞬态RIXS光谱，并显式处理X射线探测脉冲，以支持前沿时间分辨RIXS实验。
摘要：
超短且高强度的X射线源的最新进展使得共振非弹性X射线散射（RIXS）能够作为一种探测技术，用于监测分子系统中的光诱导动力学。为了解释跨越整个电子态流形的非绝热跃迁等动态现象，一个含时框架至关重要。在此，我们引入了一种完全含时的方法，利用波包动力学模拟来计算瞬态RIXS光谱，并对X射线探测脉冲进行了显式处理，超越了Kramers-Heisenberg-Dirac约束。我们对氮K-edge处吡嗪的分析强调了在瞬态RIXS过程中涉及的所有电子态中考虑运动效应的重要性。因此，我们提出了一种数值精确的方法，以计算支持并预测前沿的时间分辨RIXS实验。
英文摘要：
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.
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