重复单胞体系的边界效应及尺度效应

The Boundary and Size Effects of Repeated Unit Systems

本文以HMO本征方程的因子分解法为基础,在Hückel框架下提出了研究重复单胞体系边界性质及尺度效应的理论方法.用该法的计算机程序计算了几种由小到大(1600个原子轨道)的重复单胞体系,求得键级、自由价,并通过这些量的变化分析了边界效应及尺度效应。

Based on factorizing of HMO eigene quatior., a new method dealing with the boundary and size effects of the repeated unit systems is developed in the frame work of Huckel theory. By using the computer program of this method, we have calculated the bond order and free valence of some repeated-unit systems with various sizes (up to 1600 atomic orbitals), and the boundary and size effects are also revealed.