TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?
TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?
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DOI：
10.1039/b903237a
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发表时间：
2009-05
期刊：
影响因子：
--
通讯作者：
M. Hammonds;A. Pathak;P. Sarre
中科院分区：
文献类型：
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作者：
M. Hammonds;A. Pathak;P. Sarre
我们报道了含时密度泛函理论（TD - DFT）在氢化质子化多环芳烃（PAH）分子电子光谱计算中的应用。氢原子位于多环芳烃结构的外围，这里所考虑的分子可写成Hn - HPAH⁺，其中n为偶数。我们发现，与质子化多环芳烃分子HPAH⁺一样，一些电子跃迁落在可见光谱区域。我们在长期存在的神秘天文问题——弥漫星际吸收带的背景下讨论了这些结果的意义。
We report the application of time-dependent density functional theory (TD-DFT) to the calculation of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules. The hydrogen atoms lie on the periphery of the PAH structure and those considered here may be written Hn-HPAH+, where n is even. It is found, in common with protonated PAH molecules, HPAH+, that some of the electronic transitions fall in the visible spectral region. The implications of the results are discussed in the context of the long-standing enigmatic astronomical problem of the diffuse interstellar absorption bands.