考虑到３ｄｎ离子ｄ电子ｅ轨道和ｔ２轨道的径向部分在晶体中以不同的方式畸变，及由于中心离子ｄ电子与配体ｐ电子相互混合而引起的配体旋轨耦合作用，对ＥＰＲ参量Ｄ因子和ｇ位移Δｇ∥（＝ｇ∥－ｇｓ），Δｇ⊥（＝ｇ⊥－ｔｓ）的贡献，用一种基于离子簇方法的模型，计算了ＺｎＯ∶Ｖ３＋及ＣｄＳ∶Ｖ３＋晶体的零场分裂Ｄ因子和ｇ位移Δｇ∥，Δｇ⊥，结果与实验值吻合较好 Considering that the radial part of the 3d e d orbital of the 3dn ion d is distorted differently in the crystal and the ligand spin-orbit coupling due to the intermixing of the d center d ion and the p electron of the ligand, the EPR parameters The zero fields of ZnO: V 3 + and CdS: V 3 + crystals were calculated using a model based on the ion cluster method with the contribution of Δg∥ (= g∥-gs) and Δg⊥ (= g⊥-ts) Split D factor and g shift Δg∥, Δg⊥, the result is in good agreement with the experimental data