On the photoelectron spectrum of p-benzoquinone
On the photoelectron spectrum of p-benzoquinone
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对苯醌的光电子能谱
DOI：
10.1063/1.1381575
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发表时间：
2001
影响因子：
4.4
通讯作者：
T. Bally
中科院分区：
文献类型：
--
作者：
J. Stanton;Kurt W. Sattelmeyer;J. Gauss;M. Allan;T. Skalický;T. Bally
报道了对苯醌在低能区（9.5- 11.5eV）的高分辨光电子能谱，并利用基于高水平从头计算的模拟方法进行了分析。结果一般支持的概念，这两个突出的光谱特征，在这个区域是由于一对最终的离子状态。在10 eV附近开始的较低能量特征是由于氧孤对电离，而在11 eV附近开始的较低能量特征是由于π电子去除。然而，与以前对光谱的解释相反，这项研究的结果表明，两个π态几乎是简并的，光电子谱中最强的峰代表了相应的0-0电离对的卷积。
A high-resolution photoelectron spectrum of p-benzoquinone in the low energy (9.5–11.5 eV) region is reported and analyzed with the aid of simulations based on high-level ab initio calculations. The results generally support the notion that the two prominent spectral features in this region are each due to a pair of final ion states. The lower energy feature beginning near 10 eV is due to oxygen lone-pair ionizations, while that beginning near 11 eV comes from π electron removal. Contrary to previous interpretations of the spectrum, however, the results of this study indicate that the two π states are nearly degenerate, with the strongest peak in the photoelectron spectrum representing a convolution of the corresponding pair of 0–0 ionizations.