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我们建立了3d9离子在斜方对称中的完全能量矩阵和高阶微扰公式(基态为|dx2-y2〉),依赖对角化此完全能量矩阵和用微扰公式二种方法,计算了Cu2+离子在CuAl6(PO4)4(OH)8.4H2O晶体中的光谱和电子顺磁共振谱.计算结果显示这二种方法的计算值均与实验值一致.表明它们都可用于解释3d9离子在斜方结构中的光谱和电子顺磁共振谱.
We establish the complete energy matrix and higher-order perturbation formulas (ground state | dx2-y2>) of the 3d9 ions in the rhombus symmetry, and rely on the diagonalization of this complete energy matrix and the perturbation formula to calculate the Cu2 + The spectra and electron paramagnetic resonance spectra of the ions in CuAl6 (PO4) 4 (OH) 8.4H2O crystals show that the calculated values of the two methods agree well with the experimental ones, Spectroscopic and Electron Paramagnetic Resonance Spectroscopy in Structures.