Deuterated Polycyclic Aromatic Hydrocarbons in the Interstellar Medium: Constraints from the Orion Bar as Observed by the James Webb Space Telescope

The gas-phase abundances of deuterium (D) in the local interstellar medium (ISM) exhibit considerable regional variations. Particularly, in some regions the gas-phase D abundances are substantially lower than the primordial D abundance generated in the Big Bang, after subtracting the astration reduction caused by the Galactic chemical evolution. Deuterated polycyclic aromatic hydrocarbon (PAH) molecules have been suggested as a potential reservoir of the D atoms missing from the gas-phase. Recent observations from the James Webb Space Telescope’s Near Infrared Spectrograph have revealed the widespread of deuterated PAHs in the Orion Bar through their aliphatic C–D emission at 4.65$\mu \mathrm{m}$ and possibly aromatic C–D emission at 4.4$\mu \mathrm{m}$ as well. To examine the viability of deuterated PAHs as the D reservoir, we model the infrared (IR) emission spectra of small PAH molecules containing various aromatic and aliphatic D atoms in the Orion Bar. We find that small deuterated PAHs exhibit a noticeable emission band at 4.4 or 4.65$\mu \mathrm{m}$ even if they contain only one aromatic or aliphatic D atom. We derive $N_{\mathrm{D},\mathrm{a}\mathrm{l}\mathrm{i}}\mathrm{/}{N}_{\mathrm{H}}\approx 3.4\mathrm{\%}$, the deuteration degree of PAHs measured as the number of aliphatic D atoms (relative to H), from the observed intensity ratios of the 4.65$\mu \mathrm{m}$ band to the 3.3$\mu \mathrm{m}$ aromatic C–H band. The deuteration degree for aromatically-deuterated PAHs is less certain as C–N stretch also contributes to the observed emission around 4.4$\mu \mathrm{m}$. If we attribute it exclusively to aromatic C–D, we derive an upper limit of $\approx 14\mathrm{\%}$ on the deuteration degree, which is capable of accounting for an appreciable fraction of the missing D budget.