Spectroscopic and vibronic properties of dehydrogenated polycyclic aromatic hydrocarbons and honeycomb carbon clusters

Astronomy and Astrophysics – Astronomy

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Vibrational Analysis, Vibronic, Rovibronic, And Rotation-Electron-Spin Interactions, Spectroscopy And Geometrical Structure Of Clusters

Scientific paper

Spectroscopic and vibronic properties of dehydrogenated polycyclic aromatic hydrocarbons and hexagonal carbon clusters have been calculated and compared on the basis of the MO/8E method which has been developed as a convenient technique for vibrational and vibronic properties of benzenoid polycyclic hydrocarbons with honeycomb carbon network. IR spectra of C6Hx (x=0-6) crucially depend on the structures, whereas vibronic spectra are rather similar between an aromatic hydrocarbon such as C6H6 and C24H12 and their dehydrogenated species or the corresponding carbon cluster.

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