Polycyclic Aromatic Hydrocarbon emission model in photodissociation regions I: Application to the 3.3, 6.2, and 11.2 $\mu$m bands

TL;DR

This paper develops a charge distribution model for PAH molecules to explain their infrared emission in various astrophysical environments, successfully matching observed spectral ratios and analyzing charge state effects.

Contribution

It introduces a new charge distribution model for PAHs that accurately predicts infrared emission features across different physical conditions in PDRs.

Findings

Anions dominate in low $\gamma$ environments.

Neutrals dominate in intermediate $\gamma$ environments.

Model predictions match observed spectral ratios in multiple PDRs.

Abstract

We present a charge distribution based model that computes the infrared spectrum of polycyclic aromatic hydrocarbon (PAH) molecules using recent measurements or quantum chemical calculations of specific PAHs. The model is applied to a sample of well-studied photodissociation regions (PDRs) with well-determined physical conditions (the radiation field strength, $G_{0}$, electron density $n_{e}$, and the gas temperature, $T_{\rm gas}$). Specifically, we modelled the emission of five PAHs ranging in size from 18 to 96 carbon atoms, over a range of physical conditions characterized by the ionization parameter $\gamma = G_{0}\times T_{\rm gas}^{1/2}/n_{e}$. The anions emerge as the dominant charge carriers in low $\gamma $ ($< 2\times 10^{2}$) environments, neutrals in the intermediate $\gamma$ ($10^{3} - 10^{4}$) environments, and cations in the high $\gamma$ ($ > 10^{5}$) environments. Furthermore, the PAH anions and cations exhibit similar spectral characteristics. The similarity in the cationic and anionic spectra translates into the interpretation of the 6.2/(11.0+11.2) band ratio, with high values of this ratio associated with large contributions from either cations or anions. The model's predicted values of 6.2/(11.0+11.2) and 3.3/6.2 compared well to the observations in the PDRs NGC 7023, NGC 2023, the horsehead nebula, the Orion bar, and the diffuse ISM, demonstrating that changes in the charge state can account for the variations in the observed PAH emission. We also reassess the diagnostic potential of the 6.2/(11.0+11.2) vs 3.3/(11.0+11.2) ratios and show that without any prior knowledge about $\gamma$, the 3.3/(11.0+11.2) can predict the PAH size, but the 6.2/(11.0+11.2) cannot predict the $\gamma$ of the astrophysical environment.