J/A+A/319/318 J/A+A/319/318 PAH hypothesis F Pauzat D Talbi Y Ellinger Astron. Astrophys. 319 318 1997 1997A&A...319..318P Interstellar medium Spectra, infrared infrared: ISM: lines and bands ISM: molecules molecular data molecular processes 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.

Sym. Symmetry representation of the vibration --- Attrib. Assignment of the vibration number=1 r(CH) : CH bond stretching R(CC) : CC bond stretching a(CCC): CCC in-plane bending b(CH) : CH in-plane bending e(CH) : CH out-of-plane bending t(CCC): out-of-plane ring deformation --- nuN Neutral wave number cm-1 IntN Neutral intensity km/mol nuC Cation wave number cm-1 IntC Cation intensity km/mol Patricia Bauer CDS 1997Feb24Yves Ellinger <ellinger@vega.ens.fr> J_A+A_319_318.xml