分子轨道图形理论中对称轴定理

The Theorems of a Symmetry Axis in Graph Theory of Molecular Orbitals

当前,随着电子计算机的高速发展,越来越精确的量子化学计算方法相继建立。但是,五十多年来,HMO方法由于计算简单,可以对同系物作其他方法所难以进行的一般性理论处理,得到结构和性能之间带有规律性的有关结论,从而为化学工作者提供一定的理论启示,迄今仍在广泛应用并不断发展,特别是分子轨道图形理论的建立,把这一方法推进到新的水平。 在分子轨道图形理论中,最直观简明的是对称性定理,对称性定理包括对称面定理和对称轴定理。对称轴定理可以把久期多项式分解为多个因式相乘的形式,其分解程度比对称面定理更彻底,分解原则已由唐敖庆教授和江元生教授等人确定,只是未给出π分子轨道解析表达式,

In this paper, the theorems of a symmetry axis, established by professor Tang Ao-qing and professor Jiang Yuansheng, were expanded in a certain extent, and were described in the definite form. The expanded theorems of a symmetry axis not only can decompose eigen polynomial of conjugate molecule with a n-fold rotation axis into products of n factors, but also can derive the analytical expressions of π-Molecular orbital.