晶体中化学键的研究Ⅳ.具有四方CaC_2结构的二元化合物

The Study of the Chemical Bond in Crystals IV Tetragonal CaC_2 Type Compounds

用原子轨道(AO)与键轨道(BO)线性组合方法计算了四方CaC_2型化合物的能带,这些化合物有KO_2、CaO_2、MgC_2、Y_C2、LaC_2、UC_2等。推出了它们的导电规律与键级。所有这些结论已被已有的实验数据所证实。

In this work we calculate the energy bands of tetragonal CaC2 type compounds, such as KO2, CaO2, MgC2, YC2, LaC2, UC2 etc., by linear combination AO with BO. We alse deduce electric conduction rule and bond order of this kind of compounds. All of these results have been varified by experimental data that we have had.