Mid-infrared vibrational study of deuterium-containing PAH variants
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 i...
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| Format: | Article |
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Elsevier
2016
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| Online Access: | https://eprints.nottingham.ac.uk/34965/ |
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| author | Buragohain, Mridusmita Pathak, Amit Sarre, Peter Onaka, Takashi Sakon, Itsuki |
| author_facet | Buragohain, Mridusmita Pathak, Amit Sarre, Peter Onaka, Takashi Sakon, Itsuki |
| author_sort | Buragohain, Mridusmita |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:24:41Z |
| format | Article |
| id | nottingham-34965 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:24:41Z |
| publishDate | 2016 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-349652020-05-04T18:20:56Z https://eprints.nottingham.ac.uk/34965/ Mid-infrared vibrational study of deuterium-containing PAH variants Buragohain, Mridusmita Pathak, Amit Sarre, Peter Onaka, Takashi Sakon, Itsuki 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. Elsevier 2016-11-15 Article PeerReviewed 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 PAH; Interstellar molecules; IR spectra; Unidentified infrared bands; Astrochemistry http://www.sciencedirect.com/science/article/pii/S0032063315301070 doi:10.1016/j.pss.2016.05.001 doi:10.1016/j.pss.2016.05.001 |
| spellingShingle | PAH; Interstellar molecules; IR spectra; Unidentified infrared bands; Astrochemistry Buragohain, Mridusmita Pathak, Amit Sarre, Peter Onaka, Takashi Sakon, Itsuki Mid-infrared vibrational study of deuterium-containing PAH variants |
| title | Mid-infrared vibrational study of deuterium-containing
PAH variants |
| title_full | Mid-infrared vibrational study of deuterium-containing
PAH variants |
| title_fullStr | Mid-infrared vibrational study of deuterium-containing
PAH variants |
| title_full_unstemmed | Mid-infrared vibrational study of deuterium-containing
PAH variants |
| title_short | Mid-infrared vibrational study of deuterium-containing
PAH variants |
| title_sort | mid-infrared vibrational study of deuterium-containing
pah variants |
| topic | PAH; Interstellar molecules; IR spectra; Unidentified infrared bands; Astrochemistry |
| url | https://eprints.nottingham.ac.uk/34965/ https://eprints.nottingham.ac.uk/34965/ https://eprints.nottingham.ac.uk/34965/ |