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Fig. A.1


Structure and DFT computed 5–15 μm vibrational infrared spectra of a selection of PAHs. PAHs are a class of carbonaceous molecules that form a skeleton where carbon atoms are arranged in a honeycomb structure with hydrogen atoms sitting on the periphery. Additional atoms, such as nitrogen, also can be present in the skeleton. For each species, the chemical formula, simple name (if it exists), and the corresponding mid-IR spectrum calculated by DFT at 0 K are given. All data are taken from the NASA Ames PAH IR Spectroscopic Database (Bauschlicher et al. 2010; Boersma et al. 2014).

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