Astronomy and Astrophysics – Astrophysics
Scientific paper
Mar 1997
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1997a%26a...319..318p&link_type=abstract
Astronomy and Astrophysics, v.319, p.318-330
Astronomy and Astrophysics
Astrophysics
42
Molecular Data, Molecular Processes, Ism: Molecules, Infrared: Ism: Lines And Bands
Scientific paper
IR spectra of anthracene and pyrene derivatives, serving as models for isolated, linear and isolated, compact PAHs, respectively, have been calculated using ab-initio quantum mechanical methods. The separate and combined effects of ionization and multiple dehydrogenation have been studied. This study confirms and refines the trends of our preliminary paper on the smallest possible PAH, naphthalene. If small PAHs are responsible for any UIR bands, they should be ionized and partially dehydrogenated, with a few triple bonds at the periphery of the carbon skeleton.
Ellinger Yves
Pauzat Francoise
Talbi Dahbia
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