通过分子轨道稳定化能曲面研究d^8低自旋配合物的几何构型

Studies on gemetric configuration of d^8 low-spin coordination compound by molecular orbital stabilization energy curved surface

自编程序计算了d8低自旋配合物中心离子不同d电子分布时配体在不同空间方向上与中心离子配位所产生的分子轨道稳定化能 ,并首次绘制了分子轨道稳定化能曲面 ,由此阐明了该类配合物的配位数、几何构型。

The present paper covers the molecular orbital stabilization energy(MOSE),calculated by a self design computer program,of d 8 low spin coordination compound produced by the coordination of ligand in every space direction and central ions with certain electron distribution.The MOSE curved surface is drawn.It is expounded that the coordination number、the coordination direction of ligand and the geometric configuration of coordination compound vary with the delectron distribution of d 8 centralion.