No abstract

The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant to test and refine the PAH hypothesis have been assembled into a spectroscopic database. This database now contains over 800 PAH spectra spanning 2-2000 μm (5000-5 cm −1 ). These data are now available on the World Wide Web at www.astrochem.org/pahdb. This paper presents an overview of the computational spectra in the database and the tools developed to analyze and interpret astronomical spectra using the database. A description of the online and offline user tools available on the Web site is also presented.

Observations from the Spitzer Space Telescope have drawn attention to spectroscopic structure longward of 15 mm that is associated with objects showing prominent unidentified infrared (UIR) bands in the mid-IR. If polycyclic aromatic hydrocarbons (PAHs) are indeed responsible for the UIR features, longer wavelength emission arising from out-of-plane PAH skeletal vibrations is required. Here we compare some of the Spitzer spectra with spectra from the Infrared Space Observatory and analyze these data in terms of the PAH model utilizing the spectra of neutral PAHs from the Ames PAH IR spectral database. The 14-21 mm emission spectra from the H ii region S106, the young stellar object CD Ϫ42Њ11721, the reflection nebula NGC 7023, and the H 2 ridge in LkHa 234 are presented. We show that while the emission in this region can be quite variable, the bulk of these variations can be accommodated by variations in PAH population.

Infrared spectroscopic studies of ultraviolet (UV) irradiated, water-rich, cosmic ice analogs containing small polycyclic aromatic hydrocarbons (PAHs) are described. The irradiation studies of anthracene:H 2 O, pyrene:H 2 O, and benzo[ghi]perylene:H 2 O ices (14 K) at various concentrations reported by Bouwman et al. are extended. While aromatic alcohols and ketones have been reported in residues after irradiated PAH:H 2 O ices were warmed to 270 K, it was not known if they formed during ice irradiation or during warm-up when reactants interact as H 2 O sublimes. Recent work has shown that they form in low temperature ice. Using DFT computed IR spectra to identify photoproducts and PAH cations, we tentatively identify the production of specific alcohols [PAH(OH) n ] and quinones [PAH(O) n ] for all PAH:H 2 O ices considered here. Little evidence is found for hydrogenation at 14 K, consistent with the findings of Gudipati & Yang. Addition of O and OH to the parent PAH is the dominant photochemical reaction, but PAH erosion to smaller PAHs (producing CO 2 and H 2 CO) is also important. DFT spectra are used to assess the contribution of PAH-related species to interstellar absorption features from 5 to 9 μm. The case is made that PAH cations are important contributors to the C2 component and PAH(OH) n and PAH(O) n to the C5 component described by Boogert et al. Thus, interstellar ices should contain neutral and ionized PAHs, alcohols, ketones and quinones at the ∼2%-4% level relative to H 2 O. PAHs, their photoproducts, and ion-mediated processes should therefore be considered when modeling interstellar ice processes.