Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

Znanstveni rad - Izvorni znanstveni rad

• Autor: Ana Bonaca
• Autor: Goranka Bilalbegović
• Autorova ustanova: Sveučilište u Zagrebu; Prirodoslovno-matematički fakultet; (Fizički odsjek)
• Znanstveno / umjetničko područje, polje i grana: PRIRODNE ZNANOSTI; Fizika

Sažetak (engleski)

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.

• Ključne riječi (engleski): interstellar medium; naphthalene; proflavine; density functional theory; time-dependent density functional theory; optical spectra; diffuse interstellar bands
• Jezik: engleski
• Vrsta publikacije: Znanstveni rad - Izvorni znanstveni rad
• Status objave: Objavljen
• Vrsta recenzije: Recenziran - međunarodna recenzija
• Verzija publikacije: Objavljena verzija rada (izdavačev PDF)
• Naslov časopisa: Monthly Notices of the Royal Astronomical Society
• Brojčani podaci: vol. 416, br. 2, str. 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
• Datum objave publikacije: 2011
• URL dokumenta: https://academic.oup.com/mnras/article/416/2/1509/1063100
• Vrsta resursa: Tekst
• Prava pristupa: Otvoreni pristup
• Javna napomena: © 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.
• Datum i vrijeme pohrane: 2019-11-03 18:44:43