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Modeling the anharmonic infrared Emission Spectra of PAHs: Application to the Pyrene Cation

Published online by Cambridge University Press:  30 March 2011

C. Joblin ,
A.G.G.M. Tielens ,
M. Basire ,
P. Parneix ,
T. Pino ,
Ph. Bréchignac  and
F. Calvo
M. Basire
Affiliation:
Institut des Sciences Moléculaires d’Orsay, CNRS UMR 8214, Université Paris-Sud 11, Bât. 210, 91405 Orsay Cedex, France
P. Parneix
Affiliation:
Institut des Sciences Moléculaires d’Orsay, CNRS UMR 8214, Université Paris-Sud 11, Bât. 210, 91405 Orsay Cedex, France
T. Pino
Affiliation:
Institut des Sciences Moléculaires d’Orsay, CNRS UMR 8214, Université Paris-Sud 11, Bât. 210, 91405 Orsay Cedex, France
Ph. Bréchignac
Affiliation:
Institut des Sciences Moléculaires d’Orsay, CNRS UMR 8214, Université Paris-Sud 11, Bât. 210, 91405 Orsay Cedex, France
F. Calvo
Affiliation:
LASIM, Université de Lyon and CNRS UMR 5579, 43 Bd. du 11 Novembre 1918,69622 Villeurbanne Cedex, France

Abstract

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The IR emission cascade from the pyrene cation due to a broad band optical excitation is simulated using kinetic Monte Carlo. Anharmonicities of the ground electronic state potential energy surface are taken into account in the transition energies, the microcanonical densities of states, and the rate of hydrogen loss through various statistical theories. The emission spectral features of the “3.3”, “6.2” and “11.2” μm bands are computed for different blackbody temperatures.

Type
Research Article
Information
European Astronomical Society Publications Series , Volume 46: PAHs and the Universe: A Symposium to Celebrate the 25th Anniversary of the PAH Hypothesis , 2011 , pp. 95 - 101
Copyright
© EAS, EDP Sciences 2011

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