Theoretical study on the vertical electronic spectrum of carbonyl fluoride,F2CO

Ab initio self-consistent-field (SCF ) and configuration interaction (CI ) calculations on the ground and excited states of carbonyl fluoride (F₂CO) were carried out at its experimental ground-state equilibrium geometry. Vertical transition energies deduced from the CI results provide assignments for the electronic systems I–IV, experimentally observed by Workman and Duncan. The singlet excited state, ¹A₁ (π→π*), is found to be a mixed valence–Rydberg state and to he 1 to 1.2 eV above the suggested experimental value, irrespective of the choice of the basis used for the CI calculations.