Oxygen Monofluoride (OF, 2π): Hartree–Fock Wavefunction, Binding Energy, Ionization Potential, Electron Affinity, Dipole and Quadrupole Moments, and Spectroscopic Constants. A Comparison of Theoretical and Experimental Results

Abstract

Self-consistent-field wavefunctions near the Hartree–Fock limit have been calculated by the Roothaan expansion method for OF(2π) at several internuclear separations; the total energy at the Hartree–Fock minimum (1.321 Å) was found to be − 174.19502 hartree. Based on the assumption that the correlation energy was approximately the same as for O2−, and also by interpolating the correlation energy of OF across the CF, NF, OF, and F2 sequence, the binding energy D(OF) was deduced to be 3.0+0.3−0.8 eV. A Dunham analysis of the potential-energy curve gave values for the various spectroscopic constants. In addition, the ionization potential and electron affinity for the vertical processes, and the dipole and quadrupole moments of OF+(3Σ), OF(2π), and OF−(1Σ) were also calculated.