A theoretical study of the spectroscopic states of the CF molecule
- 1 February 1972
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 23 (2) , 331-343
- https://doi.org/10.1080/00268977200100331
Abstract
LCAO-MO SCF calculations on the ground and excited states of CF are described. Close agreement with observed term values is obtained. The calculation of some molecular properties is discussed, and a very good result is obtained for the spin-orbit coupling in the ground state. The positive spin-orbit coupling in the 2Δ state is not explained. It is shown that the observed predissociation in the A state must be attributed to a curve crossing at a smaller internuclear distance than equilibrium, and that the 4Σ- state from 5σ 2π2 is responsible. Calculations show that a second-order treatment of the A 2Σ+-4∑- interaction is necessary and sufficient to account for the predissociation.Keywords
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