四面体络离子(CrO_4)^(4-)电子顺磁共振g因子的理论计算

Theoretical study of the EPR g-factor for clusters(CrO_4)^(4-)

用四面体络离子(CrO4)4-g因子完全高阶微扰公式计算了Ba3Ge2O7晶体g因子,与双SO耦合参数模型相比,荷移模型计算的g因子与实验值更接近。荷移模型获得的g因子与实验值的差仅为0.0003,而双SO耦合参数模型获得的g因子与实验值的差高达0.0249。

The EPR g-factor for dusters （CrO4）^4- in Ba3Ge2O7 crystals was studied from the complete high-order perturbation formulae. The results were in more agreement with the experimental value by a charge-transfer model as compared with a double spin-orbit（SO） coupling parameter model. The difference of g is 0. 000 3 between the calculated values and the experimental val- ues from the charge-transfer model, and is 0.024 9 from the double spin-orbit coupling parameter model.