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On the electronic properties of dehydrogenated polycyclic aromatic hydrocarbons.

Research paper by Damian L DL Kokkin, Timothy W TW Schmidt

Indexed on: 05 May '06Published on: 05 May '06Published in: Journal of Physical Chemistry A



Abstract

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.