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首页> 外文期刊>The Journal of Chemical Physics >Structural analysis of ultrafast extended x-ray absorption fine structurewith subpicometer spatial resolution: Application to spin crossovercomplexes
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Structural analysis of ultrafast extended x-ray absorption fine structurewith subpicometer spatial resolution: Application to spin crossovercomplexes

机译：具有亚皮秒级空间分辨率的超快扩展X射线吸收精细结构的结构分析：在自旋交联络合物中的应用

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摘要

We present a novel analysis of time-resolved extended x-ray absorption fine structure (EXAFS) spectra based on the fitting of the experimental transients obtained from optical pump/x-ray probeexperiments. We apply it to the analysis of picosecond EXAFS data on aqueous [Fe~(II)(bpy)_3]~(2+), which undergoes a light induced conversion from its low-spin (LS) ground state to the short-lived650 ps) excited high-spin (HS) state. A series of EXAFS spectra were simulated for acollection of possible HS structures from which the ground state fit spectrum was subtracted togenerate transient difference absorption (TA) spectra. These are then compared with the experimental TA spectrum using a least-squares statistical analysis to derive the structural change.This approach reduces the number of required parameters by cancellation in the differences. It also delivers a unique solution for both the fractional population and the extracted excited state structure.We thus obtain a value of the Fe–N bond elongation in the HS state with subpicometer precision(0.203 ± 0.008 A).
机译：我们基于从光泵浦/ x射线探针实验获得的实验瞬态的拟合，提出了时间分辨的扩展x射线吸收精细结构（EXAFS）光谱的新颖分析。我们将其用于分析[Fe〜（II）（bpy）_3]〜（2+）水溶液的皮秒EXAFS数据，该水溶液经历了光诱导的从低旋转（LS）基态到短寿命650的转换ps）激发高旋转（HS）状态。模拟了一系列EXAFS光谱以收集可能的HS结构，从中减去基态拟合光谱以生成瞬态差分吸收（TA）光谱。然后使用最小二乘法统计分析将其与实验TA光谱进行比较，以得出结构变化。这种方法通过消除差异来减少所需参数的数量。它也为分数总体和提取的激发态结构提供了独特的解决方案。因此，我们获得了亚谱仪精度（0.203±0.008 A）的HS态下Fe–N键伸长的值。

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