The vibrational signatures of polyaromatic hydrocarbons on an ice surface

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 landscap...

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Bibliographic Details
Published inProceedings of the International Astronomical Union Vol. 15; no. S350; pp. 468 - 470
Main Authors Clark, Victoria H.J., Benoit, David M.
Format Journal Article
LanguageEnglish
Published Cambridge, UK Cambridge University Press 01.04.2019
Subjects
Anharmonicity
Astronomy
Contributed Papers
Density functional theory
Polycyclic aromatic hydrocarbons
Potential energy
Qualitative analysis
Quantum chemistry
Vibrational spectra
line: identification
methods: numerical
ISM: molecules
astrochemistry
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Summary: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.
ISSN:1743-9213
1743-9221
DOI:10.1017/S174392131900944X