Time-resolved X-ray scattering and spectroscopy data and MD simulations reveal solvent motions coupled to intramolecular elecron transfer

This dataset contains:- time-resolved X-ray scattering data and Fe kbeta emission data measured at LCLS upon metal-to-metal charge-transfer transition in a bimetallic Fe-Ru complex dissolved in water- results of non-equilibrium MD simulations used to interpret the data, specifically the radial distribution functions (RDFs) and the scattering signals calculated as Fourier transform of the RDFs-scripts that can be used to plot the data and the simulations<br>This dataset is link to publication: https://www.nature.com/articles/s41557-020-00629-3

本数据集包含以下内容：
1. 于直线加速器相干光源（Linac Coherent Light Source, LCLS）实测得到的、针对溶解于水溶液中的双金属铁-钌配合物的金属-金属电荷转移跃迁（metal-to-metal charge-transfer transition）过程的时间分辨X射线散射（time-resolved X-ray scattering）数据与Fe Kβ发射光谱数据；
2. 用于解析上述实验数据的非平衡分子动力学（non-equilibrium MD）模拟结果，具体包括径向分布函数（radial distribution functions, RDFs）以及由径向分布函数经傅里叶变换（Fourier transform）计算得到的散射信号；
3. 可用于绘制该实验数据与模拟结果可视化图表的脚本。
本数据集关联的学术论文链接为：https://www.nature.com/articles/s41557-020-00629-3