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Coronene and Pyrene (5,7)-member Ring Defects

Published online by Cambridge University Press:  18 July 2017

Silvia Öttl ,
Stefan E. Huber  and
Stefan Kimeswenger
Silvia Öttl
Affiliation:
Institute for Astro- and Particle Physics, University of Innsbruck, Technikerstr. 25, A-6020 Innsbruck, Austria, email: [email protected]
Stefan E. Huber
Affiliation:
Institute of Ion Physics and Applied Physics, University of Innsbruck, Technikerstr. 25, A-6020 Innsbruck, Austria, email: [email protected]
Stefan Kimeswenger
Affiliation:
Institute for Astro- and Particle Physics, University of Innsbruck, Technikerstr. 25, A-6020 Innsbruck, Austria, email: [email protected] Instituto de Astronomia, Universidad Catolica del Norte, Avenida Angamos 0610, Antofagasta, Chile, email: [email protected]
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Abstract

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Polycyclic aromatic hydrocarbons (PAHs) are one of the most interesting components of the interstellar medium (ISM). But different from laboratory - the isolation of a single species is not possible. The spectra contain a superposition of many different molecules. Therefore a sophisticated understanding of all possible subtypes is required. We present an investigation of the IR spectra of PAHs containing (5, 7)-member ring defects. Using density functional theory, the influence of those defects on the IR spectra of coronene (C24H12) and pyrene (C16H10) and their cations and anions were examined in detail. Additionally, the potential energy surface of the neutral species is explored and an alternative formation pathway is taken into account.

Keywords

astrochemistrymolecular processesmethods: numericalISM: molecules
Type
Addendum
Information
Proceedings of the International Astronomical Union , Volume 11 , General Assembly A29A: Astronomy in Focus , August 2015 , E18
Copyright
Copyright © International Astronomical Union 2017 

References

Huber, S. E., Mauracher, A., & Probst, M. 2013, AIP Advances 3, 122104 CrossRefGoogle Scholar
Öttl, S., Huber, S. E., Kimeswenger, S., & Probst, M. 2014, A&A 568, 95 Google Scholar