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本文介绍一种Huckel-Hubbard参数化法,并用此方法所确定的碳的参数,计算出了三原子、四原子碳团簇的稳定结构,结果与实验相一致.
In this paper, we introduce a Huckel-Hubbard parameterization method, and use the carbon parameters determined by this method to calculate the stable structure of the triatomic and tetraatomic carbon clusters. The results are consistent with the experimental results.