Al_2O_3吸附[Cu(H_2O)_6]^(2+)基团的自旋哈密顿参量和四角畸变  

Calculation of Tetragonal Distortion and Spin-Hamiltonian Parameters of [Cu(H_2O)_6]^(2+) Cluster Adsorbed on Al_2O_3 Powder

作　　者：杨维清[1] 向安平[1] 蔡青[1] 周绍元[1] 赵小云[1] 盛佳男[1] 

机构地区：[1]成都信息工程学院光电技术系,四川成都610225

出　　处：《波谱学杂志》2010年第2期254-258,共5页Chinese Journal of Magnetic Resonance

摘　　要：采用微扰方法和对角化完全能量矩阵法计算了Al2O3粉末吸附的四角对称[Cu(H2O)6]2+基团的自旋哈密顿参量(g因子g∥,g⊥和超精细结构常数A∥和A⊥).计算结果表明用这两种理论方法计算的自旋哈密顿参量很接近,并且都与实验结果比较一致.表明这2种方法都可用于晶体中3d9离子基团的自旋哈密顿参量的研究,通过计算,我们还获得了[Cu(H2O)6]2+基团四角畸变的大小,并对结果进行了讨论.Spin-Hamiltonian parameters （g factors g and g⊥ and hyperfine structure constants A and A⊥） of [Cu（H2O）6]2＋ cluster adsorbed on Al2O3 powder were calculated using the perturbation theory method and the complete diagonalization （of energy matrix） method. The results from the two methods were found to be in good agreement to each other, and to experimental results. These results showed that both methods can be used to calculate spin-Hamiltonian parameters of 3d9 ion clusters in crystals. The tetragonal distortion in [Cu（H2O）6]2＋ cluster was also calculated.

关 键 词：电子顺磁共振(EPR) 光谱 晶体场理论 [Cu(H2O)6]2+基团 

分 类 号：O737[理学—晶体学]