论络合物中心过渡金属离子的径向波函数

考虑中心对称配体场影响,提出一种不同基混合的束缚态过渡金属离子的3d径向波函数。利用这种波函数,计算了一些Cu⁺⁺络离子的晶场谱。假设适当的边界条件,用一个拟合参数,就能得到和实验一致的结果。这种方法的实质在于,在晶体场静止点荷模型基础上,考虑了诸配体等效中心对称场的部份分子轨道效应。这种混合基单电子3d径向波函数也能用于完全的分子轨道理论计算。

ON THE RADIAL WAVE FUNCTION FOR THE FIRST-ROW TRANSITION METAL IONS IN THE CENTRE OF THE COMPLEX COMPOUND

Taking the effect of centre symmetric ligand field into account, we have proposed 3d-radial wave function which is in the bound state and consists of different bases. The crystalline spectra of some complex compound ions are calculated by using this wave function. If the suitable boundary conditions are considered, we can input a parameter and get the result in agreement with the experimental crystalline spectra. The essence of our method is that, on the base of the crystal field model for point charge, the effect of molecule orbit is considered partly for the centrally symmetric field of coordination bodies. This mix bases wave function which is suggested by us applies to all central transition metal ions of complexes which have suitable symmetry, If the interactions between the valence electrons of metal ion are omitted, this mix bases single electron 3d-radial wave function can be used to calculate molecular trajectory as well.