We present a simplified web-based application for simulating X-ray and photoelectron spectra of transition metals, built around the notion that web-based applications lower the bar for novice users. The application provides a simple interface to simulate X-ray absorption spectroscopy, resonant inelastic X-ray scattering, and angle-resolved photoemission spectroscopy, incorporating the effects of local electronic interactions, which give rise to multiplets, spin–orbit coupling, crystal field effects, and ligand hybridization/charge transfer. Results can be obtained that highlight the key role of photon polarization.

中文翻译：

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基于 Web 的 X 射线和光电子光谱方法

我们提出了一个简化的基于 Web 的应用程序，用于模拟过渡金属的 X 射线和光电子光谱，它围绕基于 Web 的应用程序降低了新手用户的门槛这一概念而构建。该应用程序提供了一个简单的界面来模拟 X 射线吸收光谱、共振非弹性 X 射线散射和角分辨光电发射光谱，结合了局部电子相互作用的影响，从而产生多重峰、自旋轨道耦合、晶体场效应，和配体杂交/电荷转移。可以获得的结果突出了光子极化的关键作用。