Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn–Teller effect for Cu2+ centres in trigonal Zn(BrO3)·6H2O crystal
Spin-Hamiltonian parameters and tetragonal distortion due to the Jahn–Teller effect for Cu2+ centres in trigonal Zn(BrO3)·6H2O crystal
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DOI：
10.1080/00268970903268077
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发表时间：
2009-10
影响因子：
1.7
通讯作者：
W. Feng;Lv He;Weiqing Yang;W. Zheng
中科院分区：
文献类型：
--
作者：
W. Feng;Lv He;Weiqing Yang;W. Zheng
采用基于集团方法的完全对角化（能量矩阵）方法（CDM）计算了三角晶系Zn（BrO 3）·6 H2O晶体中四配位Cu ~（2+）中心的自旋哈密顿参数（g因子g/，g_∞和超精细结构常数65 A/和65 A_∞）.在CDM中，将塞曼和超精细相互作用项加入到传统CDM的哈密顿量中，并考虑了中心d9离子和配体离子的自旋轨道耦合参数对自旋哈密顿量的贡献.计算得到的Zn（BrO 3）·6 H2O：Cu 2+的自旋哈密顿参数与实验值吻合较好，并得到了由于静态Jahn-Teller效应引起的四重态伸长（ΔR=R// − R，其中R//和R分别代表金属-配体的平行和垂直于C4轴的距离）.并对结果进行了讨论。
The spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants 65A// and 65A⊥) for the tetragonal Cu2+ centres in trigonal Zn(BrO3)·6H2O crystal are calculated from the complete diagonalization (of energy matrix) method (CDM) based on the cluster approach. In the CDM, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM and the contributions to the spin-Hamiltonian parameters from both the spin-orbit coupling parameter of central d9 ion and that of ligand ion are included. The calculated spin-Hamiltonian parameters of Zn(BrO3)·6H2O: Cu2+ show good agreement with the experimental values and the tetragonal elongation (characterized by ΔR=R// − R ⊥, where R// and R ⊥ represent the metal-ligand distances parallel with and perpendicular to the C4 axis) due to the static Jahn–Teller effect is obtained from the calculations. The results are discussed.