The electronic structure of the NF2 radical

Abstract

Ab initio unrestricted Hartree-Fock (UHF) calculations (with and without single annihilation) have been performed on the radical NF2 using four different basis sets; namely, a minimal basis Slater set, two minimal basis Gaussian sets and a Gaussian set of approximately double zeta accuracy. Several one-electron charge dependent properties have been calculated with each basis set and it is most apparent that near double zeta accuracy 2p functions are necessary to produce reliable values. Single annihilation of the UHF wavefunctions calculated with the two basis sets containing near double zeta 2p functions, was found to give an accurate representation of the anisotropic coupling constants at both the nitrogen and fluorine atoms. Less satisfactory agreement with the experimental isotropic coupling constants was found with all calculations. This investigation of the NF2 radical indicates that, providing a good quality basis set is used, the single annihilated UHF method can provide accurate values for most charge and spin dependent observable properties of open shell molecules.