等性扩展基杂化轨道的构造  

A CONSTRUCTION METHOD OF THE EXTENDED BASIS HYBRID ORBITAL

作　　者：常光洁 李隽[1] 

机构地区：[1]河北师范大学化学系,中国科学院福建物质结构研究所,石家庄,050016,福州,350002

出　　处：《物理化学学报》1991年第4期462-466,共5页Acta Physico-Chimica Sinica

摘　　要：杂化轨道理论近来有了长足的发展,杂化轨道的构造方法主要有群论方法最大重叠方法,自然杂化轨道法和其它以分子轨道为基础构造杂化轨道的方法等。其中最大重叠杂化轨道不仅满足正交化条件而且能较定量地考虑到配体轨道的作用,因而已经得到广泛应用。本文在最大重叠原理的基础上得到了扩展基杂化轨道的解析形式。扩展基杂化轨道对一给定几何构型的分子M(X_1X_2…X_n),其中心原子M的n个杂化轨道与诸配体{X_i}形成一组方向键。M的杂化轨道(HO)和原子轨道(AO)可分别作为该分子对称操作群的表示之基。这两种不同基的表示进行约化之后。On the basis of the analysis of various construction methods of the hybrid orbitals, the conept of the extended basis hybrid orbital has been proposed for the hybrid orbital containing the atomic orbitals of nonvalent shell. Taking the bound conditions into account, we have derived the analytical form of the extended basis hybrid orbital with equivalent characters by using the principle of the maximum overlap. It is found that the hybrid character of one atomic orbital belonging to the central atom depends on its degree of overlap with the ligand orbitals. Some applications of this method have been given.

关 键 词：杂化轨道 扩展基 最大重叠 

分 类 号：O641.122[理学—物理化学]