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The Carrier of 3.3 mu m Aromatic Infrared Bands: Anharmonicity and Temperature Effects on Neutral PAHs
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.
2018 (English)In: Astrophysical Journal Supplement Series, ISSN 0067-0049, E-ISSN 1538-4365, Vol. 238, no 2, article id 18Article in journal (Refereed) Published
Abstract [en]

Anharmonic infrared (IR) spectra are crucial for the study of interstellar polycyclic aromatic hydrocarbon (PAH) molecules. This work aims to provide a comprehensive study of the features that may influence the accuracy of anharmonic IR spectra of PAHs so that a reliable spectrum that incorporates all necessary features for interpreting the observational IR spectra can be obtained. Six PAHs are investigated: naphthalene, anthracene, pyrene, chrysene, 9,10-dimethylanthracene, and 9,10-dihydroanthracene. The NIST spectra and high-resolution IR absorption spectra are utilized as the reference for the comparisons. The influences of different resonances and resonant thresholds are studied. Four methods for electronic structure calculations are tested. The quantitative comparisons indicate that for the NIST data, B3LYP/NO7D provides the best agreement with measured spectra concerning band positions and B3LYP/cc-pVTZ is superior in the description of the relative intensities. The importance of 1-3 Darling-Dennison resonances, which are required for generating triple combination bands, is investigated through a comparison to a high-resolution experimental spectrum. For interpreting the bandwidths and profiles of the observational spectra, the temperature effects are included through the Wand-Landau random walk technique. The comparisons between calculated high-temperature anharmonic and observational spectra indicate that small and compact PAHs might be responsible for the 3.3 mu m aromatic infrared bands.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2018. Vol. 238, no 2, article id 18
Keywords [en]
astrochemistry, infrared: ISM, ISM: molecules, line: identification, line: profiles, techniques: spectroscopic
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-237117DOI: 10.3847/1538-4365/aadcaeISI: 000446184800001Scopus ID: 2-s2.0-85055708273OAI: oai:DiVA.org:kth-237117DiVA, id: diva2:1259623
Funder
Swedish Research Council, 2015-06501Swedish National Infrastructure for Computing (SNIC), SNIC 2018/3-30
Note

QC 20180930

Available from: 2018-10-30 Created: 2018-10-30 Last updated: 2019-05-07Bibliographically approved

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