Theoretical study of CF3 : absorption and emission spectra

A b 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 str...

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Bibliographic Details
Published in:The Journal of chemical physics 1992-03, Vol.96 (5), p.3732-3738
Main Authors: LARRIEU, C, CHAILLET, M, DARGELOS, A
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:A b 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.461877