NaCl:Cu^(2+)的混合基态EPRg因子的研究  

Theoretical Investigation for the EPR g-factors of the Mixed Ground State in NaCl:Cu ^( 2+) Crystals

作　　者：李福珍[1] 李兆民[2] 

机构地区：[1]四川师范大学物理系,四川成都610066 [2]四川师范大学科研处,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2002年第6期620-623,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅重点科研基金资助项目

摘　　要：考虑到NaCl:Cu2 + 晶体中 ,络离子 (CuCl6 ) 4- 的局域结构为沿〈0 0 1〉晶轴方向的具有微弱斜方畸变的伸长四角对称 ,引进了 2 A1g态混合进基态 2 B1g 的机制 ,用双自旋 轨道耦合模型和半经验分子轨道法研究了NaCl:Cu2 + 的EPRg因子 ,获得了理论诠释合理以及计算结果与实验值符合好的满意结果 .In this paper, it is considered that the local structure of the (CuCl 6) 4- cluster for the NaCl:Cu 2+ crystal is of the axially elogational D 4h symmetry which possesses the weaker rhombic distortion at <001> lattice site. The mechanism for an admixture of the 2A 1g into ground state 2B 1g is introduced. The EPR g-factors for NaCl:Cu 2+ are studied by using the double spin-orbit coupling model and an approximation of a semiempirical molecular orbit. Thus, the EPR g-factors for the NaCl:Cu 2+ crystals are reasonably explaned as well as the good agreement between the calculated values and the experimental data is obtained.

关 键 词：混合基态 NaCl:Cu^2+晶体 双自旋-轨道耦合模型 EPRg因子 半径验分子轨道法 晶场 

分 类 号：O614.121[理学—无机化学] O737[理学—化学]