Self-Consistent Perturbation Theory. II. Nuclear-Spin Coupling Constants

Abstract

The finite pertubation method developed in the first paper of this series is applied to isotropic nuclear-spin coupling constants, assuming that only a Fermi contact mechanism couples the electron and nuclear spins. Results for some simple systems are calculated using self-consistent molecular orbital methods involving the neglect of differential overlap, and on the basis of these results, certain points regarding the mechanisms of spin coupling are discussed. A detailed discussion of the sources and magnitudes of the errors is also presented.