PHZS:Cu^(2+)的EPR谱和局域结构研究

Theoretical Investigation of the EPR Spectra and Local Structures for PHZS:Cu^(2+)

采用Cu^(2+)离子正交对称电子顺磁共振(EPR)参量的高阶微扰公式计算K_2Zn(SO_4)_2·6H_2O:Cu^(2+)的EPR参量g因子(gx, gy,gz)和超精细结构常数(Ax,Ay,Az)。研究结果表明,K_2Zn(SO_4)_2·6H_2O中[Cu(H_2O)_6]^(2+)基团的Cu^(2+)-H_2O键长分别为Rx≈0.197 nm,Ry≈0.213 nm,Rz≈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。

The electron paramagnetic resonance(EPR)parameters for K2Zn(SO4)2·6H2O:Cu^2+,i.e.g factors(gx,gy,gz)and hyperfine structure constants(Ax,Ay,Az),are theoretically investigated by using the high-order perturbation formulas of these parameters for Cu^2+in orthorhombically elongated octahedra.Based on the calculation,the Cu^2+-H2O bond-lengths of the[Cu(H2O)6]^2+cluster in K2Zn(SO4)2·6H2O crystal are found to be Rx≈0.197 nm,Ry≈0.213 nm,Rz≈0.224 nm,and the mixing coefficients of the ground state wave function parameters areα≈0.978 andβ≈0.209,respectively.The calculated EPR parameters show a good agreement with the experimental data.