Computer Science
Scientific paper
Feb 1997
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1997ycat..33190318p&link_type=abstract
VizieR On-line Data Catalog: J/A+A/319/318. Originally published in: 1997A&A...319..318P
Computer Science
Interstellar Medium, Spectra: Infrared
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. In the appendix are given the complete IR spectra of all the isomers of the derivatives of anthracene and pyrene calculated for the purpose of this study. Tables I are for anthracene and Tables II for pyrene. Positions of the the missing hydrogens in the dehydrogenated species are referred as in Figures 1 and 2 of the original publication. (12 data files).
Ellinger Yves
Pauzat Francoise
Talbi Dahbia
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