Abstract
Calculations of the ESR coupling constants of the π-radicals NF2 and PF2 in double-zeta bases of gaussian type orbitals are described. The unrestricted Hartree-Fock method using the wavefunction before and after annihilation of the contaminating quartet component gives values in poor agreement with the experimental data. Configuration interaction calculations including all single excitations from the restricted Hartree-Fock wavefunctions yield coupling constants in good agreement with experiment.
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