en
Scientific article
English

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

Published inAstronomy & astrophysics, vol. 319, no. 3, p. 318-330
Publication date1997
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 medium
  • Spectra, infrared
Research group
Citation (ISO format)
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 & astrophysics, 1997, vol. 319, n° 3, p. 318–330.
Identifiers
  • PID : unige:2778
ISSN of the journal0004-6361
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