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Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Leiden Univ, Leiden Observ, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands..
Leiden Univ, Leiden Observ, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands..
Leiden Univ, Leiden Observ, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands..
NASA, Ames Res Ctr, Moffett Field, CA 94035 USA..
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2018 (English)In: Astronomy and Astrophysics, ISSN 0004-6361, E-ISSN 1432-0746, Vol. 618, article id A49Article in journal (Refereed) Published
Abstract [en]

Aims. Infrared (IR) spectroscopy is a powerful tool to study molecules in space. A key issue in such analyses is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the IR spectra for molecules under various conditions. Methods. We combined second order vibrational perturbation theory and the Wang-Landau random walk technique to produce accurate IR spectra of highly excited polycyclic aromatic hydrocarbons. We fully incorporated anharmonic effects, such as resonances, overtones, combination bands, and temperature effects. Results. The results are validated against experimental results for the pyrene molecule (C16H10). In terms of positions, widths, and relative intensities of the vibrational bands, our calculated spectra are in excellent agreement with gas-phase experimental data.

Place, publisher, year, edition, pages
EDP Sciences, 2018. Vol. 618, article id A49
Keywords [en]
astrochemistry, ISM: lines and bands, photon-dominated region
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Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-237092DOI: 10.1051/0004-6361/201833731ISI: 000446951000006OAI: oai:DiVA.org:kth-237092DiVA, id: diva2:1258373
Note

QC 20181024

Available from: 2018-10-24 Created: 2018-10-24 Last updated: 2018-10-24Bibliographically approved

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Chen, Tao

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