Near-Hartree–Fock calculations on the ground state of the fluoronium ion, FH +2

Abstract

SCF wavefunctions have been calculated for the ground state of the fluoronium ion using a variety of contracted gaussian basis sets, ranging from a DZ, {4s2p/2s}, to a near-Hartree–Fock quality basis of {6s5p2d1f/3s2p}. The total energy obtained from the latter is –100.265 268 hartree, estimated to be 0.002 ± 0.001 hartree within its Hartree–Fock limit. Equilibrium geometry parameters, energy inversion barriers, harmonic force constants, proton affinities and a few one-electron properties have also been computed.