Universität zu Köln

Banhatti, S., Palotas, J., Jusko, P., Redlich, B., Oomens, J., Schlemmer, S. and Bruenken, S. (2021). Infrared action spectroscopy of doubly charged PAHs and their contribution to the aromatic infrared bands. Astron. Astrophys., 648. LES ULIS CEDEX A: EDP SCIENCES S A. ISSN 1432-0746

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Abstract

The so-called aromatic infrared bands (AIBs) are attributed to emission of polycyclic aromatic hydrocarbons (PAHs). The observed variations toward different regions in space are believed to be caused by contributions of different classes of PAH molecules, that is to say with respect to their size, structure, and charge state. Laboratory spectra of members of these classes are needed to compare them to observations and to benchmark quantum-chemically computed spectra of these species. In this paper we present the experimental infrared (IR) spectra of three different PAH dications, naphthalene(2+), anthracene(2+), and phenanthrene(2+), in the vibrational fingerprint region 500-1700 cm(-1). The dications were produced by electron impact ionization of the vapours with 70 eV electrons, and they remained stable against dissociation and Coulomb explosion. The vibrational spectra were obtained by IR predissociation of the PAH(2+) complexed with neon in a 22-pole cryogenic ion trap setup coupled to a free-electron infrared laser at the Free-Electron Lasers for Infrared eXperiments (FELIX) Laboratory. We performed anharmonic density-functional theory calculations for both singly and doubly charged states of the three molecules. The experimental band positions showed excellent agreement with the calculated band positions of the singlet electronic ground state for all three doubly charged species, indicating its higher stability over the triplet state. The presence of several strong combination bands and additional weaker features in the recorded spectra, especially in the 10-15 mu m region of the mid-IR spectrum, required anharmonic calculations to understand their effects on the total integrated intensity for the different charge states. These measurements, in tandem with theoretical calculations, will help in the identification of this specific class of doubly-charged PAHs as carriers of AIBs.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Banhatti, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED Palotas, J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Jusko, P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Redlich, B. UNSPECIFIED UNSPECIFIED UNSPECIFIED Oomens, J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED Bruenken, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-586974
DOI:	10.1051/0004-6361/202039744
Journal or Publication Title:	Astron. Astrophys.
Volume:	648
Date:	2021
Publisher:	EDP SCIENCES S A
Place of Publication:	LES ULIS CEDEX A
ISSN:	1432-0746
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Astronomy & Astrophysics Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58697