Wu Shao-Yi, Gao Xiu-Ying, Dong Hui-Ning
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Mar 1;63(3):754-8. doi: 10.1016/j.saa.2005.06.028. Epub 2006 Feb 3.
The lattice distortions around the impurity ions in V(2+) doped CdCl(2), CdI(2) and PbI(2) are theoretically studied from the perturbation formulas of the spin Hamiltonian (SH) parameters zero-field splitting, g factors and the hyperfine structure constants for a 3d(3) ion in trigonal symmetry based on the cluster approach. In these formulas, the contributions from the s-orbitals of the ligands are taken into account. Based on the studies, it is found that the local angles beta (between the impurity-ligand bonding lengths and the C(3) axis) in the impurity centers are smaller than the angles beta(H) in the hosts. The calculated SH parameters based on the above local angles beta show better agreement than those on neglecting of the ligand s-orbital contributions (and those on the host angles beta(H)) with the experimental data.
基于簇方法，从三角对称中3d(3)离子的自旋哈密顿量（SH）参数零场分裂、g因子和超精细结构常数的微扰公式出发，对V(2+)掺杂的CdCl(2)、CdI(2)和PbI(2)中杂质离子周围的晶格畸变进行了理论研究。在这些公式中，考虑了配体s轨道的贡献。基于这些研究发现，杂质中心的局部角度β（杂质 - 配体键长与C(3)轴之间）小于主体中的角度β(H)。基于上述局部角度β计算得到的SH参数与实验数据的吻合度，比忽略配体s轨道贡献（以及基于主体角度β(H)）时更好。
