2014/11/28 by Norio Ota, Ota, Norio
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Astrophysics and Star Formation Studies #Astrophysics of Galaxies (astro-ph.GA) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Spectroscopy and Structure
paper · pdf · doi:10.48550/arxiv.1412.0009
openalex publication_date 2014/11/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
In order to find out a selected number of molecules to reproduce the infrared spectrum of interstellar gas and dust, model coronene molecules with void and charge have been computed using density functional theory. Among them, a single void induced cation C23H12++ have successfully reproduced a wide range spectrum from 3 to 20 micron of typical interstellar gas and dust. Well known astronoically observed emission peaks are 3.3, 6.2, 7.6, 7.8, 8.6, 11.2, 12.7, 13.5 and 14.3 micro meter. Whereas, calculated peaks of C23H12++ were 3.2, 6.4, 7.6, 7.8, 8.6, 11.4, 12.9, 13.5, and 14.4 micron meter. It should be noted that a single kind of molecule could reproduce very well not depending on the decomposition method using many polycyclic aromatic hydrocarbon (PAH) data. Such coincidence suggested that some astronomical chemical evolution may select a particular PAH. Molecular sructure of C23H12++ was dramatically deformed by the Jahn-Teller effect. There is a featured carbon skeleton having two pentagons connected to highly symmetrical five hexagons. Such unique structure brings above infrared mode.