论文标题
关于极化平均核心水平分子光电子角分布的理论：ii。从前和向后强度提取X射线诱导的碳一氧化碳的碎片动力学
Theory on polarization-averaged core-level molecular-frame photoelectron angular distributions: II. Extracting the X-ray induced fragmentation dynamics of carbon monoxide dication from forward and backward intensities
论文作者
论文摘要
诸如欧洲XFEL和LSCS-II之类的高估率X射线无电子激光器（XFEL）的最新发展，结合了Coltrims-Rection-Rection显微镜的巧合测量，现在正在为创造一个长期的梦想，以创造出一件长期的梦想，以创造出对气相化学的光诱导化学化学反应的分子电影。在本文中，我们从理论上提出了一种新方法，可以通过时间分辨极化平均分子光电部角度分布（PA-MFPADS）测量通过时间分解极化平均平均分子进行实验可视化硅藻分子的分离。使用松饼键近似的第一阶和二阶散射理论为我们提供了简单的EXAFS类型公式，用于PA-MFPADS结构中的前后散射峰。该公式通过仅根据时间分辨测量值调整三个半经验参数来充当实验上适用的“键长标尺”。针对CO <sup> 2+</sup>的PA-MFPAD，通过全电位多重散射理论计算出的CO <sup> 2+</sup>的PA-MFPAD的准确性和适用性是在前一个工作中报告的C-O键长度的函数。通过EXAFS公式从PA-MFPAD中检索的键长很好地重现了参考文献<i> abInitio </i> pa-mfpads中使用的原始C-O键长，精度为0.1Å。我们预计，时间分辨的PA-MFPADS将是一种使分子电影可视化分子内反应的新工具。
Recent developments of high-reputation-rate X-ray free electron lasers (XFELs) such as European XFEL and LSCS-II, combined with coincidence measurements at the COLTRIMS-Reaction Microscope, is now opening a door to realize a long-standing dream to create molecular movies of photo-induced chemical reactions of gas-phase molecules. In this paper, we theoretically propose a new method to experimentally visualize dissociation of diatomic molecules via time-resolved polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) measurements using the COLTRIMs--Reaction Microscope and two-color XFEL pump-probe set-up. The first and second order scattering theories with the Muffin-tin approximation give us simple EXAFS type formula for the forward and backward scattering peaks in the PA-MFPADs structure. This formula acts as an experimentally applicable "bond length ruler" by adjusting only three semi-empirical parameters from the time-resolved measurements. The accuracy and applicability of a new ruler equation are numerically examined against the PA-MFPADs of CO<sup>2+</sup> calculated by Full-potential multiple scattering theory as a function of the C-O bond length reported in the preceding work. The bond lengths retrieved from the PA-MFPADs via the EXAFS formula well reproduce the original C-O bond lengths used in the reference <i>ab-initio</i> PA-MFPADs with accuracy of 0.1 Å. We expect that time-resolved PA-MFPADs will be a new attractive tool to make molecular movies visualizing intramolecular reactions.
