对称性轨道的构造

The Construction for Symmetry Orbitals

提出1种以配体轨道的旋转性质为基础,并利用群生成元表示矩阵来构造对称性轨道的新方法。讨论了对称性系数之间的相互关系,同时给出群重迭积分的计算过程。

A new method for building up symmetry orbitals is presented on the bases of the rotational property of ligand orbitals and the representation matrices for point group generators. The relationship between the symmetry coefficients together with the calculation of group overlap integrals is discussed in detail.