Recently, to obtain the proper basis functions of small component spinors from the basis functions of large component spinors, the restricted magnetic balance (RMB) has been used in relativistic calculations of molecular magnetic properties, instead of the restricted kinetic balance (RKB). In this study, we attempt to develop the RMB-based exact two-component relativistic method, i.e., RMB-based normalized elimination of the small component (RMB-NESC) method for calculating indirect NMR spin-spin coupling constants (SSCCs), as well as the RKB-NESC method. The RMB-NESC SSCC formulas require complicated one-electron integrals, unlike the RKB-NESC SSCC formulas. However, the standard integral evaluation method for the complicated integrals has not yet been established, while we calculate them by using the finite-size nuclear model and partial integration. By comparison with the RKB-NESC and experimental SSCC values, we discuss whether the RMB-NESC results are valid. Finally, we conclude that our calculation for the complicated integrals must have some problems.

近来，为了从大分量旋子的基函数中获得小分量旋子的适当基函数，限制磁平衡（RMB）已用于分子磁特性的相对论计算，而不是限制动平衡（RKB）。在这项研究中，我们尝试开发基于人民币的精确两成分相对论方法，即基于人民币的小成分归一化消除（RMB-NESC）方法，以计算间接NMR自旋-自旋耦合常数（SSCC），如下所示：以及RKB-NESC方法。RMB-NESC SSCC公式需要复杂的单电子积分，这与RKB-NESC SSCC公式不同。但是，尚未建立用于复杂积分的标准积分评估方法，而我们通过使用有限尺寸核模型和部分积分来计算它们。通过与RKB-NESC和实验SSCC值进行比较，我们讨论了RMB-NESC结果是否有效。最后，我们得出结论，对于复杂积分的计算必须存在一些问题。