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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.
The radial wave function, point charge model and three-step perturbation method of Cr3 + 3d orbital in semi-self-consistent field (Semi-SCF) were used to calculate the paramagnetic resonance of Cr3 + in AlCl3.6H2O: Cr3 + and AlBr3.6H2O: Cr3 + g factor and zero field splitting D, the theoretical value is in good agreement with the experimental value, so it is reasonable to take the bond length R (Cr3 + -O2 +) = 0.191 nm in the AlBr3.6H2O: Cr3 + crystal and Cr3 + ions to AlBr3. 6H2O occupied Al3 + ion position, causing a small change in bond angle, increasing Δ = 0.350.