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Fragmentation and isomerization of polycyclic aromatic hydrocarbons in the interstellar medium: Coronene as a case study
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA..
2020 (English)In: Astronomy and Astrophysics, ISSN 0004-6361, E-ISSN 1432-0746, Vol. 633, article id A103Article in journal (Refereed) Published
Abstract [en]

Aims. Due to the limitations of current computational technology, the fragmentation and isomerization products of vibrationally-excited polycyclic aromatic hydrocarbon (PAH) molecules and their derivatives have been poorly studied. In this work, we investigate the intermediate products of PAHs and their derivatives as well as the gas-phase reactions relevant to the interstellar medium, with coronene as a case study. Methods. Based on the semi-empirical method of PM3 as implemented in the CP2K program, molecular dynamics simulations were performed to model the major processes (e.g., vibrations, fragmentations, and isomerizations) of coronene and its derivatives (e.g., methylated coronene, hydrogenated coronene, dehydrogenated coronene, nitrogen-substituted coronene, and oxygen-substituted coronene) at temperatures of 3000 K and 4000 K. Results. We find that the anharmonic effects are crucial for the simulation of vibrational excitation. For the molecules studied here, H-2, CO, HCN, and CH2 are the major fragments. Following the dissociation of these small units, most of the molecules could maintain their ring structures, but a few molecules would completely break into carbon chains. The transformation from a hexagon to a pentagon or a heptagon may occur and the heteroatomic substitutions (e.g., N- or O-substitutions) would facilitate the transformation.

Place, publisher, year, edition, pages
EDP SCIENCES S A , 2020. Vol. 633, article id A103
Keywords [en]
astrochemistry, molecular data, molecular processes, ISM: molecules, methods: laboratory: molecular, photon-dominated region
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-267153DOI: 10.1051/0004-6361/201936873ISI: 000508201200001OAI: oai:DiVA.org:kth-267153DiVA, id: diva2:1393494
Note

QC 20200217

Available from: 2020-02-17 Created: 2020-02-17 Last updated: 2020-02-17Bibliographically approved

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Chen, TaoLuo, Yi

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