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本文用LCBO MO法探讨了由两组原子交替配位以单纯的共轭键网络结合的AB型单质和化合物晶体的电子态,这类单质和化合物分别属于层状BN结构、CsCI结构和NaCI结构。所得结果证明:如共轭的σ键或π键是非极性键,这种共轭键就是金属键,相应的单质是导体;如共轭的σ键或π键是极性键,这种共轭键就是半导体键,相应的化合物是半导体或绝缘体。这个判据与实验符合。本文还计算了上述三种结构的键级,所得公式园满地说明了相应的单质和化合物的键长关系。
In this paper, the electronic states of AB-type elementary and compound crystals, which are composed of two groups of atoms alternately arranged by simple conjugated network, are discussed by LCBO MO method. These elementary and compound belong to layered BN structure, CsCI structure and NaCI structure . The results show that: If the conjugated σ bond or π bond is a non-polar bond, this conjugate bond is a metal bond, the corresponding elemental is a conductor; such as conjugated σ bond or π bond is a polar bond, this total Yoke key is a semiconductor bond, the corresponding compound is a semiconductor or insulator. This criterion is consistent with the experiment. In this paper, we also calculate the bond order of the above three structures, and the obtained formulas illustrate the bond lengths of the corresponding elementary and compound.