Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds
Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds
复制标题
羰基化合物X射线吸收光谱的静态交换和量子缺陷分析
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
L. Pettersson
中科院分区：
文献类型：
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作者：
Li Yang;H. Ågren;Vincenzo Carravetta;L. Pettersson
我们对一系列含羰基分子的碳和氧的x射线吸收光谱进行了量子化学计算。系统的能量位置和光谱强度的变化进行了研究。基于实验光谱的良好再现性，利用量子亏损和布居分析进行了详细的归属。在某些情况下，提出了新的任务。
We have performed quantum chemical calculations of carbon and oxygen x-ray absorption spectra for a series of carbonyl containing molecules. Systematic variations in energy positions and intensities of the spectra have been investigated. Based on the good reproduction of experimental spectra, quantum defect and population analyses were utilized for detailed assignments. In some cases new assignments are proposed.