Astronomical instrumentation

Abstract:

Compact obscured nuclei (CONs) are mainly found in local luminous and ultraluminous infrared galaxies (U/LIRGs). In the local Universe, these sources are generally selected through the detection of the HCN–vib (3-2) emission line at submillimetre wavelengths. In this work, we present a diagnostic method to select deeply buried nuclei based on mid-infrared (mid-IR) polycyclic aromatic hydrocarbons (PAHs) and mid-IR continuum ratios. Using Spitzer InfraRed Spectrograph (IRS) spectra of a representative sample of local ULIRGs (z <  0.27), we examine their PAH and underlying continuum emission ratios. For deeply embedded sources, we find that the 9.7 μm silicate absorption band has a particularly pronounced effect on the 11.3 μm PAH feature. The low flux level in the nuclear silicate absorption band enhances the 11.3 μm PAH feature contrast (high PAH equivalent width) compared to that of the other PAH features. The technique has been extended to include the use of the underlying 11.3/12.7 and 11.3/6.2 μm continuum ratios. However, the latter are affected by the extinction coming from both the host galaxy and the nuclear region, whereas the foreground (host-galaxy) extinction is cancelled out when using the PAH equivalent width ratios. We apply our method to local U/LIRGs from the HERUS and GOALS samples and classify 14 ULIRGs and 10 LIRGs as CON candidates, which corresponds to 30% of the ULIRGs and 7% of the LIRGs from these samples. We find that the observed continuum ratios of CON-dominated sources can be explained by assuming torus models with a tapered disc geometry and a smooth dust distribution. This suggests that the nuclear dusty structure of deeply obscured galaxy nuclei has an extremely high dust coverage. Finally, we demonstrate that the use of mid-IR colour–colour diagrams is an effective way to select CON-dominated sources at different redshifts. In particular, the combination of filters of the James Webb Space Telescope/Mid-Infrared Instrument will enable the selection of CONs out to z ∼ 1.5. This will allow the selection of CONs to be extended to high redshifts where U/LIRGs are more numerous.

Abstract:

We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with improved atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigate the impact of PAH size on the vibrational band positions. We primarily focus on the following mid-infrared emission bands 3.3, 6.2, 7.7, 8.6, 11.3, 12.7, and 17.0 μm. We developed a general Frequency Scaling Function (⁠FSF⁠) to shift the bands and to provide a systematic comparison versus the three methods for each PAH. We first validate this procedure on IR scaled spectra from the NASA Ames PAH Database, and extend it to new large PAHs. We show that when the FSF is applied to the Amber and Gaff IR spectra, an agreement between the normal mode peak positions with those inferred from the B3LYP/4-31G model chemistry is achieved. As calculations become time intensive for large sized molecules Nc > 450, this proposed methodology has advantages. The FSF has enabled extending the investigations to large PAHs where we clearly see the emergence of the 17.0 μm feature, and the weakening of the 3.3 μm one. We finally investigate the trends in the 3.3 μm/17.0 μm PAH band ratio as a function of PAH size and its response following the exposure to fields of varying radiation intensities.