Theoretical study of CF3: Absorption and emission spectra

Larrieu, C.; Chaillet, M.; Dargelos, A.
March 1992
Journal of Chemical Physics;3/1/1992, Vol. 96 Issue 5, p3732
Academic Journal
Ab Initio CI calculations for the fundamental and excited electronic states of CF3 are reported. The two first vertical ionization potentials are calculated at 11.55 and 15.85 eV. The uv spectrum is analyzed and the nature of Rydberg transitions is discussed. In order to discuss the vibrational structure observed from the cross section photoionization of CF3, as well as from the electronic absorption and emission spectrum, the Franck–Condon terms were calculated. The emission spectrum of CF3 is discussed and the particular role of one valence excited state is underlined in the uv region.


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