Deuterated Polycyclic Aromatic Hydrocarbons in the Interstellar Medium: The Aliphatic C--D Band Strengths

TL;DR

This study investigates whether deuterated polycyclic aromatic hydrocarbons with aliphatic C--D units could explain the missing deuterium in the interstellar medium by analyzing their vibrational spectra and band strengths.

Contribution

It provides quantum chemical calculations of aliphatic C--D vibrational spectra and assesses their potential to account for missing interstellar deuterium.

Findings

PAHs with aliphatic C--D units could hold significant deuterium amounts.

The derived band strength A_4.65 helps estimate D/H from observed spectra.

Aliphatic C--D PAHs may marginally explain the missing deuterium.

Abstract

Deuterium (D) was exclusively generated in the Big Bang and the standard Big Bang Nucleosynthesis (BBN) model predicts a primordial abundance of D/H~26ppm. As the Galaxy evolves, D/H gradually decreases because of astration. The Galactic chemical evolution (GCE) model predicts a present-day abundance of D/H~20ppm. However, observations of the local interstellar medium (ISM) have revealed that the gas-phase interstellar D/H varies considerably from one region to another and has a median abundance of D/H~13ppm, substantially lower than predicted from the BBN and GCE models. It has been suggested that the missing D atoms of D/H~7ppm could have been locked up in deuterated polycyclic aromatic hydrocarbon (PAH) molecules. However, we have previously demonstrated that PAHs with aromatic C--D units are insufficient to account for the missing D. Here we explore if PAHs with aliphatic C--D units could be a reservoir of D. We perform quantum chemical computations of the vibrational spectra of "superdeuterated" PAHs (in which one D and one H share an C atom) and PAHs attached with D-substituted methyl group, and derive the band strengths of the aliphatic C--D stretch (A_4.65). By applying the computationally derived A_4.65 to the observed aliphatic C--D emission at ~4.6--4.8 micron, we find that PAHs with aliphatic C--D units could have tied up a substantial amount of D/H and marginally account for the missing D. The possible routes to generate PAHs with aliphatic C--D units are also discussed.