ELECTRONIC STATES OF CARBON MONOFLUORIDE - LOW-LYING VALENCE STATES

Multiconfiguration Hartree-Fock calculations are reported on the low-lying valence states, the X2Π, 4Σ-, B2Δ, and 2Σ± states, of carbon monofluoride. The wavefunctions describe dissociation of the molecule to the correct atomic limits and take account of the atomic 2s-2p near-degeneracy effect. For the ground state the calculations give (with experimental values in parentheses): a bond length of 1.286 Å (1.2667 Å), a fundamental frequency of 1292 cm-1 (1308 cm1), and a dissociation energy of 3.93 eV (5.5 ± 0.1 eV). A 4Σ- state arising from the C(3P) + F(2P) manifold is calculated to lie just 2.66 eV above the ground state. The B2Δ state, calculated adiabatic excitation energy 6.59 eV (6.12 eV), is found to dissociate to C(1D) + F(2P) via a potential maximum. Calculations are also reported on a repulsive 2Δ state arising from ground state atoms. © 1979.