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Characterizing the Infrared Spectra of Small, Neutral, Fully Dehydrogenated Polycyclic Aromatic Hydrocarbons

Authors
Type
Published Article
Journal
The Astrophysical Journal
Publisher
American Astronomical Society
Publication Date
Feb 01, 2015
Volume
799
Issue
2
Pages
131–131
Source
SETI Institute
License
Unknown

Abstract

We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database of fully optimized geometries for PAHs that is complete for eight or fewer fused benzene rings, thus containing 1550 PAHs and 805 fully dehydrogenated aromatics. A large fraction of the species in our database have clearly non-planar or curved geometries. For each species, ...

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