Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

Bonaca, Ana and Bilalbegović, Goranka (2011) Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine. Monthly Notices of the Royal Astronomical Society, 416. pp. 1509-1513. ISSN 0035-8711

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Abstract

We study hydrogenated cations of two polycyclic hydrocarbon molecules as models of hydrogenated organic species that form in the interstellar medium. Optical spectra of the hydrogenated naphthalene cation Hn–C10H+8 for n = 1, 2 and 10, as well as the astrobiologically interesting hydrogenated proflavine cation Hn–C13H11N+3 for n = 1 and 14, are calculated. The pseudopotential time-dependent density functional theory is used. It is found that the fully hydrogenated proflavine cation H14–C13H11N+3 shows a broad spectrum in which the positions of individual lines are almost lost. The positions, shapes and intensities of lines change in hydronaphthalene and hydroproflavine cations, showing that hydrogen additions induce substantially different optical spectra in comparison with base polycyclic hydrocarbon cations. One calculated line in the visible spectrum of H10–C10H+8 and one in the visible spectrum of H–C13H11N+3 are close to the measured diffuse interstellar bands. We also present the positions of near-ultraviolet lines.

Item Type: Article
Keywords: interstellar medium; naphthalene; proflavine; density functional theory; time-dependent density functional theory; optical spectra; diffuse interstellar bands
Date: 20 January 2011
Subjects: NATURAL SCIENCES > Physics > Astronomy and Astrophysics
Additional Information: © 2011 The Authors. Monthly Notices of the Royal Astronomical Society © 2011 RAS. Accepted 2011 May 27. Received 2011 May 6; in original form 2011 January 2011. No commercial reproduction, distribution, display or performance rights in this work are provided.
Divisions: Faculty of Science > Department of Physics
Project code: 119-1191458-1011
Publisher: Oxford University Press
Depositing User: Gordana Stubičan Ladešić
Date Deposited: 12 Mar 2017 14:45
Last Modified: 12 Mar 2017 14:45
URI: http://digre.pmf.unizg.hr/id/eprint/5445

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