固体与分子经验电子理论中k公式的量子力学推导

Derived of formula k in empirical electron theory by quantum mechanics

考虑了s,pz,dz 轨道被价电子占据的几率 ,从量子力学角度推导了k公式 .给出的公式适应所有情况 ,且初步解决了杂化态的不确定性问题 .

In empirical electron theory (EET), the basis of theory analysis and calculation is formula k , which had been derived by quantum mechanics. However, the probabilities of orbital s, p z, d z occupied by valence electrons are not considered and the formula is not applicable when h (head) state is composed of lattice electrons. The other empirical formula had to be used in EET. In this paper. The formula k has been derived by quantum mechanics with considering probabilities of orbital s,p z,d z occupied by electrons, the derived formula can be used for all cases and the uncertainty problem of hybridization state would be solved partly.