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In order to find out capable molecular source of astronomically well observedinfrared (IR) spectrum, asymmetric molecular configuration polycyclic aromatichydrocarbon (PAH) was analyzed by the density functional theory (DFT) analysis.Starting molecules were benzene C6H6, naphthalene C10H8 and 1H-phenalene C13H9.In interstellar space, those molecules will be attacked by high energy photonand proton, which may bring cationic molecules as like C6H6n+ (n=0~3 incalculation), C10H8n+, and C13H9n+, also CH lacked molecules C5H5n+, C9H7n+,and C12H8n+. IR spectra of those molecules were analyzed based on DFT basedGaussian program. Results suggested that symmetrical configuration molecules aslike benzene, naphthalene , 1H-phenalene and those cation ( +, 2+, and 3+) showlittle resemblance with observed IR. Contrast to such symmetrical molecules,several cases among cationic and asymmetric configuration molecules show fairlygood IR tendency. One typical example was C12H83+, of which calculated harmonicIR wavelength were 3.2, 6.3, 7.5, 7.8, 8.7, 11.3, and 12.8 micro meter, whichcorrespond well to astronomically observed wavelength of 3.3, 6.2, 7.6, 7.8,8.6, 11.2, and 12.7 micro meter. It was amazing agreement. Also, some caseslike C5H5+, C9H7+, C9H72+, C9H73+ and C12H82+ show fairly good coincidence.Such results suggest that asymmetric and cationic PAH may be capable source ofinterstellar dust.

Asymmetric polycyclic aromatic hydrocarbon as a capable source of astronomically observed interstellar infrared spectrum