High-Resolution Far- to Near-Infrared Anharmonic Absorption Spectra of Cyano-Substituted Polycyclic Aromatic Hydrocarbons from 300 to 6200 cm−1
Vincent J. Esposito,
Ryan C. Fortenberry,
Christiaan Boersma
et al.
Abstract:Cyano-substituted polycyclic aromatic
hydrocarbons (CN-PAHs) may
contribute to the emission detected in the 7−9 μm (1430−1100
cm−1) and 11−15 μm (900−670
cm−1) regions of astronomical IR spectra. Anharmonic
quantum chemical computations of 14 CN-PAH isomers for 4 small PAHs
and benzene reveal strong, broad absorption features across the entire
300−6200 cm−1 (33−1.6 μm) frequency
range. In particular, when an full width at half maximum (fwhm) of
15 cm−1 is applied, the composite CN-PAH spectrum
greatly overlaps… Show more
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