PHZS:Cu<sup>2+</sup>的EPR谱和局域结构研究

PHZS:Cu²⁺的EPR谱和局域结构研究

摘要: 采用Cu²⁺离子正交对称电子顺磁共振（EPR）参量的高阶微扰公式计算K₂Zn（SO₄）₂·6H₂O：Cu²⁺的EPR参量g因子（g_x，g_y，g_z）和超精细结构常数（A_x，A_y，A_z）。研究结果表明，K₂Zn（SO₄）₂·6H₂O中Cu（H₂O）₆²⁺基团的Cu²⁺-H₂O键长分别为R_x ≈ 0.197 nm，R_y ≈ 0.213 nm，R_z ≈ 0.224 nm；中心金属离子基态波函数混合系数分别为α ≈ 0.978和β ≈ 0.209。所得EPR参量理论值与实验符合很好。

Abstract: The electron paramagnetic resonance (EPR) parameters for K₂Zn(SO₄)₂·6H₂O:Cu²⁺, i.e. g factors (g_x, g_y, g_z) and hyperfine structure constants (A_x, A_y, A_z), are theoretically investigated by using the high-order perturbation formulas of these parameters for Cu²⁺ in orthorhombically elongated octahedra. Based on the calculation, the Cu²⁺-H₂O bond-lengths of theCu(H₂O)₆²⁺ cluster in K₂Zn(SO₄)₂·6H₂O crystal are found to be R_x ≈ 0.197 nm, R_y ≈ 0.213 nm, R_z ≈ 0.224 nm, and the mixing coefficients of the ground state wave function parameters areα ≈ 0.978 and β ≈ 0.209, respectively. The calculated EPR parameters show a good agreement with the experimental data.