The vibrational signatures of polyaromatic hydrocarbons on an ice surface

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

Abstract

© 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.

Citation

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. https://doi.org/10.1017/S174392131900944X

• 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
• DOI: https://doi.org/10.1017/S174392131900944X
• Keywords: Astrochemistry; Line: identification; ISM: molecules; Methods: numerical
• Public URL: https://hull-repository.worktribe.com/output/3643974
• Publisher URL: https://www.cambridge.org/core/journals/proceedings-of-the-international-astronomical-union/article/abs/vibrational-signatures-of-polyaromatic-hydrocarbons-on-an-ice-surface/04DED927D9C75FB03F90A889F08CF845#