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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations
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Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations

机译：一类稳定的闭壳多环芳烃阳离子的电子光谱和电离势

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摘要

Due to their stability, closed shell polycyclic aromatic hydrocarbon (PAH) cations are possible candidates as carriers for some of the diffuse interstellar bands (DIBs). The electronic absorption spectra and ionization potentials of several closed shell PAH cations are determined in this study. We use density functional theory (DFT) at the BLYP/6-31G* level to determine the ionization potentials and thus confirm the stability of the PAH cations of interest. We use time-dependent density functional theory (TDDFT), again at the BLYP/6-31G* level, to calculate the vertical excitation energies and oscillator strengths of the PAH cations. We observe dominant single absorptions within the DIB spectral region of interest in all of the PAH cation spectra except for the smallest member of the series. (C) 2001 Elsevier Science B.V. All rights reserved. [References: 32]
机译：由于其稳定性，闭壳多环芳烃（PAH）阳离子可能是某些星际漫射带（DIB）的载体。在这项研究中确定了几种封闭壳PAH阳离子的电子吸收光谱和电离势。我们在BLYP / 6-31G *水平上使用密度泛函理论（DFT）来确定电离电势，从而确定目标PAH阳离子的稳定性。我们再次在BLYP / 6-31G *水平上使用时变密度泛函理论（TDDFT）计算PAH阳离子的垂直激发能和振荡器强度。我们观察到所有PAH阳离子光谱中感兴趣的DIB光谱区域内的主要单吸收，除了该系列的最小成员。 （C）2001 Elsevier Science B.V.保留所有权利。 [参考：32]

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