Effect of electron correlations on nuclear spin-spin interaction between directly bonded 13 C and H is investigated by utilizing the modified Hartree-Fock (H-F) operator. Use of the modified H-F operator drastically reduces the number of electronic configurations to be included in the intermediate triplet states. It is shown that the electron correlations in the same H-F orbitals of the electronic ground state increase the absolute value of the coupling constant, while similar correlations for the intermediate triplet states have no effect on the coupling constant. Effect of the correlation between valence and core electrons is estimated for the CH 4 molecule.
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Eiko Hiroike (1974) studied this question.
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