PMID: 11345264May 10, 2001Paper

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

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
J L WeismanM Head-Gordon

Abstract

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.

Citations

Feb 12, 2015·The Journal of Chemical Physics·Justyna DominikowskaMarcin Palusiak
Dec 3, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Juan AragóJuan T López Navarrete
May 17, 2013·The Journal of Physical Chemistry. a·Nicolás Ramos-BerdullasMarcos Mandado
Feb 3, 2007·The Journal of Physical Chemistry. a·Rocío Ponce OrtizValentine G Nenajdenko
Jul 21, 2006·The Journal of Physical Chemistry. B·Anna BerlinJuan T López Navarrete

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