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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic andAliphatic Sulfur Compounds
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The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic andAliphatic Sulfur Compounds

机译：硫K边XANES光谱的解释：以噻吩和脂族硫化合物为例

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摘要

Sulfur K-edge XANES has been measured for three sulfur model compounds, dibenzothiophene, diben-zothiophene sulfone, and aliphatic sulfur (DL-methionine). The spectra have been simulated with DensityFunctional Theory (DFT) by using a number of methods, including the half-core-hole approximation. Dipoletransition elements were calculated and the transitions were convoluted with linearly increasing Gaussianfunctions in the first 20 eV of the near-edge region. In the case of dibenzothiophene, relaxation of the firstexcited states in the presence of the core-hole gave a further improvement. The theoretical results reproducewell the features of the spectra and give insight in the relation between geometric structure and molecularorbitals. Though DL-methionine and dibenzothiophene show a similar sharp rise of the white line, their molecularlevels are quite different, pointing out the difficulties in finding useful "fingerprints" in the spectra for specificcompounds.
机译：已对三种模型硫化合物二苯并噻吩，二苯并噻吩砜和脂肪族硫（DL-蛋氨酸）进行了硫K-edge XANES测试。通过密度函数理论（DFT），使用包括半核孔近似在内的多种方法对光谱进行了模拟。计算了偶极跃迁元素，并在近边缘区域的前20 eV中以线性增加的高斯函数对跃迁进行了卷积。在二苯并噻吩的情况下，在存在芯孔的情况下第一激发态的弛豫得到了进一步的改善。理论结果很好地再现了光谱的特征，并给出了几何结构与分子轨道之间关系的见解。尽管DL-蛋氨酸和二苯并噻吩显示出类似的白线急剧上升，但它们的分子水平却大不相同，指出了在特定化合物的光谱中寻找有用的“指纹”的困难。

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