Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

Scientific paper - Original scientific paper

• Author: Ana Bonaca
• Author: Goranka Bilalbegović
• Author's institution: University of Zagreb; Faculty of Science; (Department of Physics)
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Physics

Abstract (english)

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 (english): interstellar medium; naphthalene; proflavine; density functional theory; time-dependent density functional theory; optical spectra; diffuse interstellar bands
• Language: english
• Publication type: Scientific paper - Original scientific paper
• Publication status: Published
• Peer review: Peer review - international
• Publication version: Published version
• Journal title: Monthly Notices of the Royal Astronomical Society
• Numbering: vol. 416, no. 2, pp. 1509-1513
• p-ISSN: 0035-8711
• e-ISSN: 1365-2966
• DOI: https://doi.org/10.1111/j.1365-2966.2011.19149.x
• URN:NBN: urn:nbn:hr:217:860620
• Publication: 2011
• Document URL: https://academic.oup.com/mnras/article/416/2/1509/1063100
• Type of resource: Text
• Access conditions: Open access
• Public note: © 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.
• Created on: 2019-11-03 18:44:43