The Boundary and Size Effects of Repeated Unit Systems

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (10): 1369.

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The Boundary and Size Effects of Repeated Unit Systems

Li Jia-bo, Yang Zhong-zhi, Tang Ao-qing

Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1990-06-21 Online:1991-10-24 Published:1991-10-24

Abstract

Abstract: 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.

Key words: Boundary effect, HMO, Eigenvalue, Repeated unit

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Li Jia-bo, Yang Zhong-zhi, Tang Ao-qing . The Boundary and Size Effects of Repeated Unit Systems[J]. Chem. J. Chinese Universities, 1991, 12(10): 1369.

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The Boundary and Size Effects of Repeated Unit Systems

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