The Racah parameters in conjunction with the Tanabe—Sugano energy-level diagram are widely used as a means of describing the effects of electron—electron repulsion within the metal complexes in coordination chemistry. A determination of the excitation energy levels in the 3 d 3 -configuration ions (Mn 4+ , Cr 3+ , etc.) is possible from a set of Racah parameters ( B and C ) and crystal-field splitting parameter ( Dq ), and vice versa. The Tanabe—Sugano diagram promises that the zero-phonon line 2 E g energies, E ( 2 E g ) ZPL , over B of the Mn 4+ and Cr 3+ ions should be nearly crystal field independent, since they are practically parallel to the horizontal axis in the whole range of Dq / B variation. However, the experimental E ( 2 E g ) ZPL plots sh...

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确定Racah和晶场分裂参数的新分析模型：验证和案例研究

Racah参数与Tanabe-Sugano能级图结合在一起被广泛用作描述配位化学中金属络合物中电子-电子排斥作用的手段。根据一组Racah参数（B和C）和晶体场分裂参数（Dq），可以确定3 d 3-构型离子（Mn 4+，Cr 3+等）中的激发能级，反之亦然。Tanabe-Sugano图保证Mn 4+和Cr 3+离子的B上方的零声子线2 E g能量E（2 E g）ZPL应该几乎与晶体场无关，因为它们实际上平行于横轴在整个Dq / B范围内变化。但是，实验性E（2 E g）ZPL图却显示出...