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.