Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations.
Spectrochim Acta A Mol Biomol Spectrosc
; 57(4): 931-45, 2001 Mar 15.
Article
en En
| MEDLINE
| ID: mdl-11345264
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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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Hidrocarburos Policíclicos Aromáticos
/
Polvo Cósmico
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2001
Tipo del documento:
Article
País de afiliación:
Estados Unidos
Pais de publicación:
Reino Unido