Victoria H.J. Clark
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. The vibrational signatures of polyaromatic hydrocarbons on an ice surface. Presented at Symposium S350: Laboratory Astrophysics: From Observations to Interpretation, Cambridge, UK
Presentation Conference Type | Conference Paper (published) |
---|---|
Conference Name | Symposium S350: Laboratory Astrophysics: From Observations to Interpretation |
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 |
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 |
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