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.
No takes yet. Share an insight, caveat, or question.
Hall et al. (1972) studied this question.
Synapse has enriched 3 closely related papers on similar clinical questions. Consider them for comparative context: