On-line database of the spectral properties of polycyclic aromatic hydrocarbons

Abstract

We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from naphthalene and azulene (C10H8) up to circumovalene (C66H20). We performed our calculations in the framework of the density functional theory (DFT) and the time-dependent DFT to obtain the most relevant molecular parameters needed for astrophysical applications. For each molecule in the sample, our database presents in a uniform way the energetic, rotational, vibrational, and electronic properties. It is freely accessible on the web at http://astrochemistry.ca.astro.it/database/ and http://www.cesr.fr/~joblin/database/.

Accepted for pubblication in Chem. Phys. (01/01/07)

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• Stacked clusters of polycyclic aromatic hydrocarbon molecules
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Cited by in corpus (52)

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• The Chemistry of Interstellar OH+, H2O+, and H3O+: Inferring the Cosmic Ray Ionization Rates from Observations of Molecular Ions
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• Abundances of PAHs in the ISM: Confronting Observations with Experimental Results
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• The Impact of Recent Advances in Laboratory Astrophysics on our Understanding of the Cosmos
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• Anharmonic vibrational spectroscopy of Polycyclic Aromatic Hydrocarbons (PAHs)
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• On the origin of the 11.3 micron unidentified infrared emission feature
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• Observational Evidence Linking Interstellar UV Absorption to PAH Molecules
• Modeling the interstellar aromatic infrared bands with co-added spectra of PAHs
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• New laboratory techniques using heterodyne receivers
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• Ultraviolet Spectra of Comets: Rejecting the Detection of Pentacene, Toluene, and Fe+