The vibrational signatures of polyaromatic hydrocarbons on an ice surface. Issue Volume 15:Issue S350(2019) (April 2019)

• Record Type: Journal Article
• Authors: Clark, Victoria H.J.; Benoit, David M.
• Editors: Salama, Farid; Linnartz, Harold
• Is Part Of: Proceedings of the International Astronomical Union. Volume 15:Issue S350(2019)
• Page Start: 468
• Page End: 470
• Publication Date: 2019-04
• Subjects: astrochemistry, -- line: identification, -- ISM: molecules, -- methods: numerical; Astronomy -- Congresses; Astronomy -- Periodicals; 520
• DOI: 10.1017/S174392131900944X
• Languages: English
• ISSNs: 1743-9213

Abstract

Abstract: 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.