The calculation of nuclear spin-spin coupling constants using CNDO/2 and INDO SCFMO methods—the inclusion of orbital and spin-dipolar components

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Abstract
The ‘sum-over-states’ perturbation method has been used to calculate a series of coupling constants using molecular wavefunctions obtained from the CNDO/2 and INDO approximate SCFMO procedures. The method has been extended to include the calculation of orbital and spin-dipolar contributions. Several degrees of freedom have been allowed within the calculations, principally by making the terms in the perturbation expansion dependent on the charge distribution within the molecule. The effect of admitting configuration interaction among singly excited states has been examined. The procedures have been applied to the calculation of a series of coupling constants involving nuclei of several light atoms, including hydrogen. The results obtained are in closer agreement with experimental data than those previous calculations made at the CNDO/2 and INDO levels of approximation, but still only agree qualitatively with these data.

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