软X射线吸收光谱和发射光谱研究聚吡啶-2，5-二基的电子结构
The electronic structure of poly(pyridine-2,5-diyl) investigated by soft x-ray absorption and emission spectroscopies
摘要：
用同步辐射共振和非共振非弹性X射线散射和X射线吸收光谱研究了聚吡啶共轭聚合物的电子结构。对聚合物的碳和氮含量进行测量。的光谱分析已进行了比较与分子轨道计算的重复单元作为一个模型分子的聚合物链。模拟表明，在吸收和非共振X射线散射光谱的不同的异构体的几何形状没有显着差异，而一些异构体的共振光谱的依赖性进行了预测。共振发射光谱显示出符合对称选择和动量守恒规则的π电子带的耗尽。这种效应对碳的光谱最为明显，而氮的光谱主要是σ对称的孤对n轨道发射，对频率的依赖性较小。
英文摘要：
The electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and nonresonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for both the carbon and nitrogen contents of the polymer. The analysis of the spectra has been carried out in comparison with molecular orbital calculations taking the repeat-unit cell as a model molecule of the polymer chain. The simulations indicate no significant differences in the absorption and in the non-resonant X-ray scattering spectra for the different isomeric geometries, while some isomeric dependence of the resonant spectra is predicted. The resonant emission spectra show depletion of the π electron bands in line with symmetry selection and momentum conservation rules. The effect is most vizual for the carbon spectra; the nitrogen spectra are dominated by lone pair n orbital emission of σ symmetry and are less frequency dependent.
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