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Formation of Covalently Bonded Polycyclic Aromatic Hydrocarbons in the Interstellar Medium
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Leiden University, Leiden Observatory, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands.ORCID iD: 0000-0003-4145-4300
2018 (English)In: Astrophysical Journal, ISSN 0004-637X, E-ISSN 1538-4357, Vol. 866, no 113Article in journal (Refereed) Published
Abstract [en]

Photo-/ion-induced ionization and dissociation processes are commonly observed for polycyclic aromatic hydrocarbon (PAH) molecules. This work performs theoretical studies of PAHs and their fragments. Molecular dynamics simulations in combination with static quantum chemical calculations reveal that following a single hydrogen atom loss, the fragments, PAH-H, are extremely reactive. They catch a neighbor molecule within picoseconds to form a covalently bonded large molecule regardless of orientations/angles and temperatures. We calculate the infrared spectra of the covalently bonded molecules, which indicate that such species could be the carrier of unidentified infrared emission bands. It also implies that regular PAHs might be less abundant in space than what is expected. 

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2018. Vol. 866, no 113
Keywords [en]
astrochemistry; ISM: molecules; infrared: ISM; line: formation; methods: laboratory: molecular
National Category
Astronomy, Astrophysics and Cosmology
Identifiers
URN: urn:nbn:se:kth:diva-238817DOI: 10.3847/1538-4357/aae38fISI: 000456434400012Scopus ID: 2-s2.0-85055585545OAI: oai:DiVA.org:kth-238817DiVA, id: diva2:1262518
Note

QC 20181217

Available from: 2018-11-12 Created: 2018-11-12 Last updated: 2019-02-12Bibliographically approved

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