Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations

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 u...

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Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 57; no. 4; pp. 931 - 945
Main Authors Weisman, Jennifer L., Lee, Timothy J., Head-Gordon, Martin
Format Journal Article
LanguageEnglish
Published England Elsevier B.V 15.03.2001
Subjects
Astronomical Phenomena
Astronomy
Cations - chemistry
Cosmic Dust - analysis
DFT
Electronic spectra
Energy Metabolism
Ionization potentials
PAH
Polycyclic Aromatic Hydrocarbons - chemistry
Ionization potentials
DFT
PAH
Electronic spectra
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Summary: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.
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ISSN:1386-1425
DOI:10.1016/S1386-1425(00)00454-6