本文采用高阶微扰的方法,对3d~5电子组态的离子在D_(3d)对称晶场下的零场分裂进行了计算,推导出了高达八阶微扰的零场分裂常数D的公式。作为公式的应用,本文利用Mn~(2+)的SCF-d轨道,计算了菱锰矿(MnCO_3)的晶场吸收谱和Mn~(2+)掺入方解石(CaCO_3)中的零场分裂常数D。计算结果与实验观察符合较好。 In this paper, the zero-field splitting of the 3d ~ 5 electron configuration ions in a D_ (3d) symmetry field is calculated by the high-order perturbation method. The zero-field splitting constant D up to the eighth order perturbation formula. As an application of the formula, the field absorption spectra of rhodochrosite (MnCO 3) and the zero-field splitting constants of Mn 2+ doped calcite (CaCO 3) were calculated using the SCF-d orbital of Mn 2+ D. The calculated results are in good agreement with the experimental observations.