Cs_2NaMF_6(M=Al,Ga):Cr^(3+)络合分子体系局域结构和基态分裂的理论研究  

Theoretical study of local structure and ground-state splitting of Cs_2NaMF_6(M= Al,Ga):Cr^(3+) complex molecule systems

作　　者：王利霞[1] 邝小渝[1] 李慧芳[1] 柴瑞鹏[1] 王怀谦[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065

出　　处：《物理学报》2010年第9期6501-6507,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10774103;10974138)资助的课题~~

摘　　要：采用双自旋轨道耦合系数模型并结合完全能量矩阵的方法对Cs2NaMF6(M=Al,Ga):Cr3+体系中Cr3+离子的基态分裂和局域结构进行了研究.通过模拟光谱和EPR谱确定了Cr3+取代M3+形成的两种占位结构的畸变角,发现用双自旋轨道耦合系数模型与单自旋轨道耦合系数模型计算出的畸变角Δθ存在较大的差异.这表明在研究氟化物络合分子的能级精细结构和局域结构畸变时,配体F-离子对体系的自旋轨道耦合机理的影响是不可忽略的.同时,讨论了EPR参量D随夹角θ、平均参量ζ1以及偏离参量ζ2的变化规律.Based on the two spin orbit coupling parameter model and the complete energy matrices for a d3 configuration ion in a trigonal ligand field,the local structure and the ground-state splitting of Cr3 ＋ ion in Cs2NaMF6 （M = Al,Ga）： Cr3 ＋ systems have been studied. By simulating the EPR parameter D and the optical spectra,the distorted angles of two inequivalent sites formed by Cr3 ＋ replacing M3 ＋ are determined and the obvious difference of the distorted angles Δθ calculated by using two spin orbit coupling parameter model and single spin orbit coupling parameter model is found. Our results indicate that the influence of ligand F-can not be ignored with respect to spin orbit coupling mechanism when the energy level fine structure and local structure distortion of fluoride complex molecules are studied. Meanwhile,the dependence of EPR parameter D on angle θ,average parameter ζ1 and divergent parameter ζ2 is discussed,respectively.

关 键 词：Cs2NaMF6(M=Al Ga):Cr3+体系 双自旋轨道耦合系数模型 完全能量矩阵 

分 类 号：O561.1[理学—原子与分子物理]