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

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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.

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