Mid-infrared vibrational study of deuterium-containing PAH variants

Buragohain, Mridusmita, Pathak, Amit, Sarre, Peter, Onaka, Takashi and Sakon, Itsuki (2016) Mid-infrared vibrational study of deuterium-containing PAH variants. Planetary and Space Science, 133 . pp. 97-106. ISSN 0032-0633

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Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long proposed to be a major carrier of ‘Unidentified Infrared’ (UIR) emission bands that have been observed ubiquitously in various astrophysical environments. These molecules can potentially be an efficient reservoir of deuterium. Once the infrared properties of the deuteriumcontaining PAHs are well understood both experimentally and theoretically, the interstellar UIR bands can be used as a valuable tool to infer the cause of the deuterium depletion in the ISM.

Density Functional Theory (DFT) calculations have been carried out on deuteriumcontaining ovalene variants to study the infrared properties of these molecules. These include deuterated ovalene, cationic deuterated ovalene, deuteronated ovalene and deuterated-deuteronated ovalene. We present a D/H ratio calculated from our theoretical study to compare with the observationally proposed D/H ratio.

Item Type: Article
RIS ID: https://nottingham-repository.worktribe.com/output/828404
Keywords: PAH; Interstellar molecules; IR spectra; Unidentified infrared bands; Astrochemistry
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1016/j.pss.2016.05.001
Depositing User: Bramwell, Roseanna
Date Deposited: 15 Jul 2016 07:48
Last Modified: 04 May 2020 18:20
URI: https://eprints.nottingham.ac.uk/id/eprint/34965

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