Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes.
Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes.
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多环芳烃 (PAH) 和环烷烃的低洼里德伯态。
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Eleanor E. B. Campbell
中科院分区：
文献类型：
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作者：
E. Bohl;B. Mignolet;J. Johansson;F. Remacle;Eleanor E. B. Campbell
本文采用TD-DFT方法计算了一系列多环烃和环烷烃的低激发态和里德堡态。系统的变化，结合能和光电子角分布的第一个成员的s，p和d里德伯系列的预测增加分子的复杂性。计算的结合能被发现是在非常好的协议与文献值，它们存在的比较。实验角分辨光电子能谱的结果提出了晕，再次表现出很好的协议与理论预测的结合能和光电子角分布。立方烷、金刚烷和十二面体等小型“中空”碳结构的戴森轨道与原子s、p和d轨道非常相似，与富勒烯的超原子分子轨道（SAMO）相似，这表明这些低位扩散态并不局限于π共轭分子。
TD-DFT calculations of low-lying, Rydberg states of a series of polycyclic hydrocarbons and cyclic alkanes are presented. Systematic variations in binding energies and photoelectron angular distributions for the first members of the s, p and d Rydberg series are predicted for increasing molecular complexity. Calculated binding energies are found to be in very good agreement with literature values where they exist for comparison. Experimental angle-resolved photoelectron spectroscopy results are presented for coronene, again showing very good agreement with theoretical predictions of binding energies and also for photoelectron angular distributions. The Dyson orbitals for the small "hollow" carbon structures, cubane, adamantane and dodecahedrane, are shown to have close similarities to atomic s, p and d orbitals, similar to the superatom molecular orbitals (SAMOs) reported for fullerenes, indicating that these low-lying, diffuse states are not restricted to π-conjugated molecules.
DOI：
10.1039/b903237a
发表时间：
2009-05
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
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作者：
M. Hammonds;A. Pathak;P. Sarre
通讯作者：
M. Hammonds;A. Pathak;P. Sarre