2015/06/17 by Norio Ota, Ota, Norio
Engineering · Physics and Astronomy · #Astrophysics and Star Formation Studies #Astrophysics of Galaxies (astro-ph.GA) #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Photocathodes and Microchannel Plates
paper · pdf · doi:10.48550/arxiv.1506.05512
openalex publication_date 2015/06/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Modeling a promising carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7) n+ were calculated based on density functional theory (DFT). In a previous study, it was found that void induced coronene C23H12++ could reproduce observed spectra from 3 to 15 micron, which has carbon two pentagons connected with five hexagons. In this paper, we tried to test the simplest model, that is, one pentagon connected with one hexagon, which is indene like molecule (C9H7) n+ (n=0 to 4). DFT based harmonic frequency analysis resulted that observed spectrum could be almost reproduced by a suitable sum of ionized C9H7n+ molecules. Typical example is C9H7++. Calculated peaks were 3.2, 7.4, 7.6, 8.4, and 12.7 micron, whereas observed one 3.3, 7.6, 7.8, 8.6 and 12.7 micron. By a combination of different degree of ionized molecules, we can expect to reproduce total spectrum. For a comparison, hexagon-hexagon molecule naphthalene (C10H8) n+ was studied. Unfortunately, ionized naphthalene shows little coincidence with observed one. Carbon pentagon- hexagon molecules may play an important role as interstellar molecular dust.