Ni^(2+)—6X^-络合物g因子的双自旋—轨道耦合系数模型  

SPIN-ORBIT COUPLING PARAMETER MODEL OF g FACTOR FOR Ni^(2+)-6X^-CLUSTERS

作　　者：杜懋陆[1] 谌家军[2] 陈康生[3] 

机构地区：[1]四川师范大学固体物理研究所,成都610066 [2]四川师范学院物理系,南充637002 [3]成都地质学院应用化学系,成都610051

出　　处：《物理学报》1992年第7期1174-1181,共8页Acta Physica Sinica

基　　金：国家自然科学基金

摘　　要：本文提出一个计算Ni^(2+)-6X^-络合物g因子的双自旋-轨道耦合系数模型,并用以计算NaCl:Ni^(2+)和NaBr:Ni^(2+)的g因子。计算中采用了一种半经验方法来确定分子轨道系数。结果表明,对Br^-或I^-这类具有大的自旋-轨道耦合系数的配体离子,配体自旋-轨道耦合作用对g因子的贡献不可忽略。这表明,对某些共价晶体,g因子的计算必须用双自旋-轨道耦合系数模型的理论公式而不能用只包括中心金属离子自旋-轨道耦合作用贡献的经典晶场模型公式。This paper presents a two spin-orbit (SO) coupling parameter model of g factor for Ni2+-6X- clusters. Using this model, the g factors of NaCl:Ni2+ and NaBr:Ni2+ are calculated. The molecular orbitial coefficients are determined by means of a semiempirical method in calculation of the g factors. The results show that the contribution from the SO coupling of ligand ions to the g shifts can not be neglected for ligand ion possessing large SO coupling constant such as Br- or I-. This suggests that the calculation of g factor in some covalent crystals containing trasition metal ions should use the two SO coupling parameter model but not the classical crystal field model including only the contribution from the SO coupling of central transition metal ions.

关 键 词：共价晶体 过渡金属 络合物 G因子 

分 类 号：O742.1[理学—晶体学]