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前文提出了分子晶体电子能带的微扰理论处理,将分子晶体中原子间的相互作用分成两个层次:同一分子内原子间的相互作用很强,而不同分子内原子间的相互作用较弱,可以把后者作为前者的微扰。本文从这个理论出发,给出具体的计算方法,对两种具体的模型分子晶体进行微扰理论计算,并将计算结果和采用LCAO-CO变分法所获得的结果加以对照,以验证这个理论。
In the previous article, we proposed the perturbation theoretic treatment of the electronic energy band of molecular crystal. The interaction between atoms in a molecular crystal is divided into two levels: the interaction between atoms in the same molecule is strong, and the interaction among atoms in different molecules is weak , You can put the latter as the former’s perturbation. Based on this theory, this paper gives a specific calculation method to calculate the perturbation theory of two specific model molecular crystals, and compares the calculated results with those obtained by the LCAO-CO variational method to verify this theory .