Perturbation Calculation of the Nuclear Spin-Spin Coupling Constant in HD based on the Bare-Nucleus Potential

Abstract

Perturbation calculations of the Fermi contact part of the electron‐coupled nuclear spin‐spin coupling constant (J) in the HD molecule have been performed in the bare‐nucleus potential. A very large Gaussian basis has been employed and, in addition, the effect on J of varying the HD internuclear separation has been considered. The term zeroth order in correlation, J₀, is in good agreement with an independent basis set study as is the geometric approximate to the coupled Hartree‐Fock value. The J₀ and J₁ values reported here differ significantly from those reported in a recent bare‐nucleus perturbation study using numerical H₂⁺ orbitals. We give here a refined value of our previous Hartree perturbative results based on this larger atomic basis set.