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Temperature effects on anharmonic infrared spectra of large compact polycyclic aromatic hydrocarbons
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
2019 (English)In: Astronomy and Astrophysics, ISSN 0004-6361, E-ISSN 1432-0746, Vol. 622, article id A152Article in journal (Refereed) Published
Abstract [en]

Aims. Large compact polycyclic aromatic hydrocarbon molecules (PAHs) present special interest in the astrochemical community. A key issue in analyses of large PAHs is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the infrared (IR) spectra for molecules under various conditions. Methods. Because of the huge amount of interactions/resonances in large PAHs, no anharmonic IR spectrum can be produced with static/time-independent ab initio method, especially for the molecules with D6h symmetry, e.g., coronene and circumcoronene. In this work, we performed molecular dynamics simulations to generate anharmonic IR spectra of coronene and circumcoronene. Results. The method is validated for small PAHs, i.e., naphthalene and pyrene. We find that the semiempirical method PM3 produces accurate band positions with an error <5 cm(-1). Furthermore, we calculate the spectra at multiple temperatures and find a clear trend toward band shifting and broadening.

Place, publisher, year, edition, pages
EDP SCIENCES S A , 2019. Vol. 622, article id A152
Keywords [en]
astrochemistry, techniques: spectroscopic, line: profiles, molecular data, ISM: lines and bands, methods: laboratory: molecular
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-244507DOI: 10.1051/0004-6361/201834518ISI: 000458360200001Scopus ID: 2-s2.0-85061738025OAI: oai:DiVA.org:kth-244507DiVA, id: diva2:1301504
Note

QC 20190402

Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-04-04Bibliographically approved

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