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Mid-infrared vibrational study of deuterium-containing PAH variants

Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Onaka, Takashi; Sakon, Itsuki

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Mridusmita Buragohain

Amit Pathak

Peter Sarre

Takashi Onaka

Itsuki Sakon


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.


Buragohain, M., Pathak, A., Sarre, P., Onaka, T., & Sakon, I. (2016). Mid-infrared vibrational study of deuterium-containing PAH variants. Planetary and Space Science, 133,

Journal Article Type Article
Acceptance Date May 9, 2016
Online Publication Date May 13, 2016
Publication Date Nov 15, 2016
Deposit Date Jul 15, 2016
Publicly Available Date Jul 15, 2016
Journal Planetary and Space Science
Print ISSN 0032-0633
Electronic ISSN 0032-0633
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 133
Keywords PAH; Interstellar molecules; IR spectra; Unidentified infrared bands; Astrochemistry
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