Journal Article

Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

A. Bonaca and G. Bilalbegović

in Monthly Notices of the Royal Astronomical Society

Published on behalf of The Royal Astronomical Society

Volume 416, issue 2, pages 1509-1513
Published in print September 2011 | ISSN: 0035-8711
Published online September 2011 | e-ISSN: 1365-2966 | DOI:
Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

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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.

Keywords: astrochemistry; molecular processes; methods: numerical

Journal Article.  3262 words.  Illustrated.

Subjects: Astronomy and Astrophysics

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