The electronic states of carbon monofluoride

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