Astronomy and Astrophysics – Astronomy
Scientific paper
Apr 2006
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006jpca..110.6173k&link_type=abstract
The Journal of Physical Chemistry A, Vol. 110, p. 6173
Astronomy and Astrophysics
Astronomy
2
Astrochemistry, Molecular Data, Ism: Lines And Bands, Ism: Molecules, Dehydrogenated Pahs
Scientific paper
The electronic excited-state properties of a series of dehydrogenated polycyclic aromatic hydrocarbons from phenyl through to decacyl are reported. The radicals were investigated by use of time-dependent density functional theory in conjunction with the B3LYP functional. The pi* and n orbitals were seen to converge in energy as the system increased in size, yet all radicals were found to have A' ground states. In addition to the study of the electronic state symmetries, the excited-state transitions and oscillator strengths were investigated with the resulting transitions found within the visible region of the spectrum, placing these radicals in the large group of candidate carriers of the diffuse interstellar bands.
Kokkin Damian L.
Schmidt Timothy W.
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