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The infrared spectra of C 96 H 24 , C 96 H 24 + , and C 96 H 25 + have been computed using the B3LYP/4-31G approach. The computed spectra show that the 3.3 μm band is sizable for the cations, being about half that of the neutral. Thus, the observation of a 3.3 μm band does not guarantee the presence of neutral polycyclic aromatic hydrocarbons. These calculations give some insight into the interstellar 6.2 μm band.
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Charles W. Bauschlicher (2002) studied this question.
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