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C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations

机译:苯胺的C 1s和N 1s核激发:电子轰击和从头算的实验

摘要

Core shell excitation spectra of aniline at the carbon and nitrogen 1s edges have been obtained by inner-shell electron energy-loss spectroscopy recorded under scattering conditions where electric dipolar conditions dominate, with higher resolution than in the previous studies. They are interpreted with the aid of ab initio configuration interaction calculations. The spectrum at the C 1s edge is dominated by an intense pi(*) band. The calculated chemical shift due to the different chemical environment at the carbon 1s edge calculated is in agreement with the experimental observations within a few tenths of an eV. The transition energies of the most intense bands in the C 1s excitation spectrum are discussed at different levels of calculations. In the nitrogen 1s excitation spectrum the most intense bands are due to Rydberg-valence transitions involving the sigma(*)-type molecular orbitals, in agreement with the experiment. This assignment is different from that of extended Huckel molecular orbital calculations. The geometries of the core excited states have been calculated and compared to their equivalent core molecules and benzene.
机译:苯胺在碳和氮1s边缘的核壳激发光谱已通过内壳电子能量损失谱仪获得,该谱仪是在电偶极条件占主导的散射条件下记录的,其分辨率高于以前的研究。通过从头开始配置交互计算来解释它们。 C 1s边缘的光谱以强烈的pi(*)波段为主。由于计算出的碳1s边缘化学环境不同而计算出的化学位移与eV的十分之一之内的实验观察结果一致。在不同的计算级别上讨论了C 1s激发谱中最强带的跃迁能。在氮1s激发光谱中,最强烈的谱带归因于涉及sigma(*)型分子轨道的里德堡价跃迁,与实验一致。此分配与扩展的Huckel分子轨道计算的分配不同。已计算出核激发态的几何形状,并将其与等效核芯分子和苯进行比较。

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