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The vibrational signatures of polyaromatic hydrocarbons on an ice surface

Published online by Cambridge University Press:  12 October 2020

Victoria H.J. Clark  and
David M. Benoit Open the ORCID record for David M. Benoit [Opens in a new window]
Victoria H.J. Clark
Affiliation:
University College London, Gower St, Bloomsbury, London, WC1E 6BT, U email: [email protected]
David M. Benoit
Affiliation:
E.A. Milne centre for Astrophysics, University of Hull, Hull, HU6 7RX, UK email: [email protected]
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Abstract

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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.

Keywords

astrochemistryline: identificationISM: moleculesmethods: numerical
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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