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报道了一种计算直接键连原子间的核自旋─自旋偶合常数的通用关系式，结合ＣＮＤＯ／２分子轨道方法和自然杂化轨道方法，具体计算了一些极性α─Ｃ─Ｈ键的核自旋偶合常数。结果表明，本文方法适合于多种类型的直接键连原子间的偶合常数的计算，且与已有实验值吻合一致．
A general formula for calculating the nuclear spin-spin coupling constants between directly bonded atoms has been reported. By combining the CNDO / 2 molecular orbital method and the natural hybrid orbital method, some polar α-C-H bonds Nuclear spin coupling constant. The results show that the proposed method is suitable for the calculation of the coupling constants of various types of direct bond atoms and is consistent with the experimental data.