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采用已建立的 INDO级别上的最大重迭对称性分子轨道方法计算得到的密度矩阵和分子中各原子净电荷，求得分子的最大键级杂化轨道，进而研究了 C— N核自旋偶合常数，所得计算结果与实验数据一致，结果表明我们建立的理论方法是可行的。
Based on the established density matrix and the net charge of each atom calculated by the maximal overlap symmetry molecular orbital method at the INDO level, the maximum bond-height hybrid orbital of the molecule is obtained. Then the C-N nuclear spin coupling The calculated results are consistent with the experimental data. The results show that the theoretical method we established is feasible.