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首页> 外文期刊>The Journal of Chemical Physics >Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes
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Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

机译：超快X射线泵X射线探针瞬态吸收光谱：计算研究和提出的溶剂化合物中的实验探测核心价电子相关性

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摘要

Femtosecond x-ray pump-x-ray probe experiments are currently possible at free electron lasers such as the linac coherent light source, which opens new opportunities for studying solvated transition metal complexes. In order to make the most effective use of these kinds of experiments, it is necessary to determine which chemical properties an x-ray probe pulse will measure. We have combined electron cascade calculations and excited-state time-dependent density functional theory calculations to predict the initial state prepared by an x-ray pump and the subsequent x-ray probe spectra at the Fe K-edge in the solvated model transition metal complex, K4FeII(CN)(6). We find several key spectral features that report on the ligand-field splitting and the 3p and 3d electron interactions. We then show how these features could be measured in an experiment.
机译：飞秒x射线泵x射线探针实验目前可以在自由电子激光器上进行，如直线加速器相干光源，这为研究溶剂化过渡金属配合物开辟了新的机会。为了最有效地利用这类实验，有必要确定x射线探针脉冲将测量哪些化学性质。我们结合电子级联计算和激发态时变密度泛函理论计算，预测了溶剂化模型过渡金属络合物K4FeII（CN）（6）中由x射线泵制备的初始状态和随后的x射线探针谱。我们发现了几个关于配体场分裂以及3p和3d电子相互作用的关键光谱特征。然后，我们展示了如何在实验中测量这些特征。

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