基于Web的X射线和光电子能谱学方法
Web-Based Methods for X-ray and Photoelectron Spectroscopies
摘要：
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，建立在基于Web的应用程序降低新手用户的酒吧的概念。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，角分辨光电子能谱，结合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，配体杂化/电荷转移。可以获得的结果强调了光子偏振的关键作用。
英文摘要：
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.
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