An approximate formula for the second-order perturbation energy previously obtained by the author is applied to the calculation of geminal nuclear spin–spin couplings in ABn-type molecular systems. It is shown why the electron correlation is unusually important in the geminal couplings. The signs of cis and trans geminal couplings are discussed for the AB6-type molecular systems.
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Eiko Hiroike (1978) studied this question.
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