【摘要】 采用半自洽场(Semi-SCF)Cr3+3d轨道径向波函数、点电荷模型和三级微扰方法,计算了晶体AlCl3.6H2O:Cr3+和AlBr3.6H2O:Cr3+中Cr3+电子顺磁共振的g因子和零场分裂D,理论值与实验值符合很好,因此认为在AlBr3.6H2O:Cr3+晶体中取键长R(Cr3+-O2+)=0.191nm是合理的.同时Cr3+离子掺入AlBr3.6H2O中占据Al3+离子的位置后,引起键角较小的改变,增加Δ=0.350.更多还原

【Abstract】 According to the semi-SCF d-orbit radial function, the point-charge model and the third-order perturbation formulas,we calculate the g-factors and the zero-field splitting D of the crystals(AlCl3·6H2O:Cr3+、AlBr3·6H2O:Cr3+) and the calculated results are in good agreement with the experimental ones.The bond length R=(Cr3+-O2+)=0.191nm in AlBr3·6H2O:Cr3+is rational.The angle increases a little(the increment Δ=0.350) after the Cr3+ replace Al3+ in AlBr3·6H2O Crystals.更多还原