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The vibrational signatures of polyaromatic hydrocarbons on an ice surface

Clark, Victoria H.J.; Benoit, David M.


Victoria H.J. Clark

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry


© International Astronomical Union 2020. We use quantum chemical techniques to model the vibrational spectra of small aromatic molecules on a proton-ordered hexagonal crystalline water ice (XIh) model. We achieve a good agreement with experimental data by accounting for vibrational anharmonicity and correcting the potential energy landscape for known failures of density functional theory. A standard harmonic description of the vibrational spectra only leads to a broad qualitative agreement.


Clark, V. H., & Benoit, D. M. (2019). The vibrational signatures of polyaromatic hydrocarbons on an ice surface. IAU symposium and colloquium proceedings series / International Astronomical Union. Symposium, 15(S350), 468-470.

Journal Article Type Conference Paper
Acceptance Date Nov 17, 2019
Online Publication Date Oct 12, 2020
Publication Date 2019-04
Deposit Date Dec 15, 2020
Journal Proceedings of the International Astronomical Union
Print ISSN 1743-9213
Electronic ISSN 1743-9221
Publisher Cambridge University Press
Peer Reviewed Peer Reviewed
Volume 15
Issue S350
Pages 468-470
Keywords Astrochemistry; Line: identification; ISM: molecules; Methods: numerical
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