Statistics – Computation
Scientific paper
May 1993
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1993apj...408..530d&link_type=abstract
Astrophysical Journal, Part 1 (ISSN 0004-637X), vol. 408, no. 2, p. 530-538.
Statistics
Computation
69
Anthracene, Cyclic Hydrocarbons, Infrared Spectra, Interstellar Matter, Molecular Ions, Naphthalene, Cosmic Dust, Emission Spectra
Scientific paper
In order to test the hypothesis of ionized PAHs as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations.
Defrees Doug J.
Ellinger Yves
Miller Michael D.
Pauzat Francoise
Talbi Dahbia
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