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Modeling a promising carrier of the astronomically observed polycyclicaromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7)n+ were calculated based on density functional theory (DFT). In a previousstudy, it was found that void induced coronene C23H12++ could reproduceobserved spectra from 3 to 15 micron, which has carbon two pentagons connectedwith five hexagons. In this paper, we tried to test the simplest model, thatis, one pentagon connected with one hexagon, which is indene like molecule(C9H7) n+ (n=0 to 4). DFT based harmonic frequency analysis resulted thatobserved spectrum could be almost reproduced by a suitable sum of ionizedC9H7n+ 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 12.7micron. By a combination of different degree of ionized molecules, we canexpect to reproduce total spectrum. For a comparison, hexagon-hexagon moleculenaphthalene (C10H8) n+ was studied. Unfortunately, ionized naphthalene showslittle coincidence with observed one. Carbon pentagon- hexagon molecules mayplay an important role as interstellar molecular dust.

Modeling astronomically observed interstellar infrared spectra by ionized carbon pentagon-hexagon molecules (c9h7) n+