Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6
Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6
复制标题
八面体配合物MoF6电离电子结构的理论研究
DOI：
10.1246/bcsj.69.1893
复制
发表时间：
1996
影响因子：
4
通讯作者：
H. Nakatsuji
中科院分区：
文献类型：
--
作者：
H. Morita;H. Nakai;P. Tomasello;H. Nakatsuji
SAC（对称适应簇）和SAC-CI（SAC-构型相互作用）理论用于计算MoF6的基态和电离态。与以往的理论研究结果相比，目前的SAC-CI结果与实验数据吻合较好。我们清楚地展示了电子关联和配体极化函数的影响。在该分子中，配体极化甚至影响 HF 轨道。这些极化函数使配体的电子密度向中心金属扩展，这不仅导致总能量的稳定，而且导致价轨道能量的不稳定。这些变化可以通过一电子积分和二电子积分的变化来解释。另一方面，关联效应使配体的电子密度向外扩展。这是极化函数的逆效应。
The SAC (symmetry adapted cluster) and SAC-CI (SAC-configuration interaction) theories were used to calculate the ground and ionized states of MoF6. Compared with the results of previous theoretical studies, the present SAC-CI results are in good agreement with experimental data. We clearly show the effects of the electron correlation and ligand-polarization functions. In this molecule, the ligand polarization even affects the HF orbitals. These polarization functions make the electron density of the ligands expand toward the central metal, which leads not only to a stabilization of the total energy, but also to a destabilization of the valence orbital energies. These changes can be explained by changes in the one- and two-electron integrals. On the other hand, the correlation effect makes the electron density of the ligands expand outwards. This is an inverse effect of the polarization functions.
H.Nakatsuji：“四氯化钛激发态和电离态的理论研究”J.Chem.Phys。
DOI：
--
发表时间：
--
期刊：
影响因子：
--
作者：
通讯作者：
--