Abstract
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.
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