The Infrared Spectra of C96H24, C96H+24, and C96H+25

Details The Infrared Spectra of C96H24, C96H+24, and C96H+25 The Infrared Spectra of C96H24, C96H+24, and C96H+25

Jan 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002apj...564..782b&link_type=abstract

The Astrophysical Journal, Volume 564, Issue 2, pp. 782-786.

Astronomy and Astrophysics

Astronomy

34

Astrochemistry, Ism: Molecules, Molecular Data

Scientific paper

The infrared spectra of C96H24, C96H+24, and C96H+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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