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The vibrational signatures of polyaromatic hydrocarbons on an ice surface
Published online by Cambridge University Press: 12 October 2020
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.
- Type
- Contributed Papers
- Information
- Proceedings of the International Astronomical Union , Volume 15 , Symposium S350: Laboratory Astrophysics: From Observations to Interpretation , April 2019 , pp. 468 - 470
- Copyright
- © International Astronomical Union 2020
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