摘要
利用离子簇模型,建立了四角伸长八面体中3d9体系超超精细参量的微扰公式;在理论上得到了轨道混合系数、未配对自旋密度、平均共价因子等参量的关系,并应用于K2PdX4(X=Cl,Br)中的四角[CuX4]2?中心,理论与实验比较符合。与文献[4]相比,该文在计算公式上有所简化,并且调节参量数目进一步地减少,因而具有较好的适用性。
The simplified perturbation formulas of the superhyperfine parameters for a 3d^9 ion in tetragonally elongated octahedra are established from the crystal-field model and the cluster approach. In these expressions, the relationships are obtained for the orbital mixing coefficients, unpaired spin densities, and average covalence factor. The simplified formulas are applied to the Cu^2＋ centers in K2PdX4（X=Cl, Br）. The calculated results show the agreement with the experimental data and the theoretical values based on the complicated molecular orbital calculations in the previous work.
出处
《电子科技大学学报》
EI
CAS
CSCD
北大核心
2008年第5期727-729,共3页
Journal of University of Electronic Science and Technology of China
