UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs.
F. Pauzat, D. Talbi, Y. Ellinger;
AaA, 1995, 293, 263
ABSTRACT:Theoretical IR spectra of naphthalene derivatives, considered as models for small isolated PAHs have been obtained using ab-initio quantum
mechanical calculations.
The effects of separate and combined ionization and
multiple dehydrogenation have been studied.
Significant changes appear,
especially in intensity, with respect to neutral naphthalene.
The best match to
the interstellar emission is obtained for the singly ionized, singly and
doubly dehydrogenated species.
These theoretical results confirm that
PAHs present the structural characteristics to fit the still debated UIR
bands.
In the regions where they are observed, the small carriers should be
mostly ionized but only partly dehydrogenated with a few triple bonds at the
periphery of the carbon skeleton.
KEYWORDS: molecular data, molecular processes, ism: molecules, infrared: ism: lines and bands
PERSOKEY:dust, ,
CODE: pauzat95