论文部分内容阅读
配位场理论是研究金属络合物的一种承要理论方法,在理论研究和应用研究中有着十分广泛的应用。在用它来研究电子结构时,最终会遇到一些径向积分如〈r~k〉、Racah参数、旋-轨耦合常数等,如果直接用自由离子的径向波函数来计算这些量时,往往会出现很大的偏差甚至是数量级之差。因此在配位场理论中,长期以来都是采用参最拟合法来定量解释络合物的电子结构的。要全面解释一个络合物的电子结构,须引入六个甚至十多个拟合参数,因此,带有一定程度的任意性。有时对于同一个络合物的电子光谱参数,不同作者能得出各不相同、悬殊很大的拟合值。
Ligand field theory is a theoretical method for studying the metal complexes, which has a very wide range of applications in theoretical research and applied research. When it is used to study the electronic structure, some radial integrals such as , Racah parameters, spin-orbit coupling constants and so on are finally encountered. If the radial wave functions of free ions are directly used to calculate these quantities, Often there will be large deviations, even orders of magnitude. Therefore, in ligand field theory, the parametric fitting method has been used to quantitatively explain the electronic structure of complexes. To fully explain the electronic structure of a complex, it is necessary to introduce six or even more than a dozen fitting parameters, so with some degree of arbitrariness. Sometimes for different electronic spectral parameters of the same complex, different authors can come up with different, highly disparity values.