A theoretical study of the spectroscopic states of the CF molecule

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.