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Title

The PAH hypothesis : a computational experiment on the combined effects of ionization and dehydrogenation on the IR signatures

Authors
Pauzat, Françoise
Talbi, Dahbia
Published in Astronomy and Astrophysics. 1997, vol. 319, no. 3, p. 318-330
Abstract 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.
Keywords Interstellar mediumSpectra, infrared
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Research group Groupe Weber
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PAUZAT, Françoise, TALBI, Dahbia, ELLINGER, Yves. The PAH hypothesis : a computational experiment on the combined effects of ionization and dehydrogenation on the IR signatures. In: Astronomy and Astrophysics, 1997, vol. 319, n° 3, p. 318-330. https://archive-ouverte.unige.ch/unige:2778

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Deposited on : 2009-09-21

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