FURTHER THEORETICAL STUDIES OF THE SPIN-SPIN COUPLING-CONSTANT OF HD - COUPLED HARTREE-FOCK CALCULATIONS OF THE PARAMAGNETIC ORBITAL TERM AND NEW CALCULATIONS OF THE FERMI-CONTACT TERM

This paper presents calculations of the paramagnetic orbital contribution J1b to the spin-spin coupling constant of JHD. Values obtained in the uncoupled and coupled Hartree-Fock approximations were found to be 0.559 and 0.776 Hz, respectively. An analysis of the various contributions in terms of group theory is presented. The paper also contains a coupled Hartree-Fock calculation of the Fermi-contact term as well as completion of the previously reported diagrammatic perturbation study of JHD in the Hartree-Fock potential. © 1979 American Institute of Physics.