论(MnF6)4-团簇光谱参量Dq的R-n律

用配位球壳势模型研究了络合分子中过渡金属离子光谱参量Dq与金属-配体间键长R的R-n律关系。结果表明指数n的变化趋势依赖于配位球壳半径R的增大或减小，在点电荷模型下n值将小于5且随R的减小而减小。在(MnF6)4-团簇键长的实验范围内(R=0.207nm←→0.214nm)，理论计算值n=4.488与实验观测值n=4.45符合得很好。

On the R-n law of the spectral parameter Dq in (MnF6)4- cluster

he R-n law of the spectral parameter Dq vs the metal-ligand bond length R has been studied by use of the ligand-field model. The investigation shows that the variation of the exponent n depends on the value of R. The physical mechanism reflected by the variable n has been attributed to the fact that the ligand field potential has essentially different forms inside and outside the ligand spherical shell, of which the radius is R. In point charge model, the exponent n will be less than 5 and it will be reduced when the radius R decreases. For the bond length in (MnF6)4- cluster (R=0.207 nm～0.214 nm), the theoretical value n=4.488 is in good agreement with the experimental finding n=4.45.