物理化学学报 >> 1995, Vol. 11 >> Issue (07): 667-671.doi: 10.3866/PKU.WHXB19950721
研究简报 上一篇
李晓春,陈润生
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Li Xiao-Chun,Chen Rui-Sheng
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关键词: Hartree Fock Green矩阵法, 局域杂质, 多聚物, 分子簇
Abstract:
In this paper, the effect of a H local impurity on the electronic structure of a quasi-one-demensional chain of Li atoms have been investigated by use of the Hartee Fock Green Matrix Method. Symmentrical and unsymmentrical system are both calculated. The result show that, due to the local impurity, the charge distribution in the infinite chain change, bound states and resonance are discovered in perturbed system. The effects of conformational change of the local impurity on the electronic structure of the electronic structure of the infinite chain are discussed. All models are also calculated with Molecular Cluster Method. The results of MC method and HFG method are compared. All calculation are at ab initio level.
Key words: Hartree Fock Green Matrix Method, Local impurities, Polymer, Molecular cluster
李晓春,陈润生. 含局域杂质H的无限Li链的电子结构研究[J]. 物理化学学报, 1995, 11(07): 667-671.
Li Xiao-Chun,Chen Rui-Sheng. A Study of Electronic Structure of an Infinite Li Chain with H Local Impurities[J]. Acta Phys. -Chim. Sin., 1995, 11(07): 667-671.
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链接本文: http://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB19950721
http://www.whxb.pku.edu.cn/CN/Y1995/V11/I07/667
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