固体与分子经验电子理论中k公式的应用

Application of formula k in empirical electron theory

作者曾考虑了s,pz,dz 轨道被价电子占据的几率 ,对固体与分子经验电子理论 (EET)中的k公式重新进行了量子力学推导 ,给出了一个新的k公式 .本文应用该公式分别对 3种可能的杂化 (s p杂化 ,s p d杂化和h态只有晶格电子的杂化 )进行了讨论 .结果表明 ,给出的k公式适应所有情况 ,且用该公式确定的固体原子杂化台阶的个数 ,比用EET给出的两个k公式确定的杂化台阶的个数少 ,初步解决了固体原子杂化态的不确定性问题 .

The formula k of empirical electron theory of solid and molecules is derived by quantum mechanics with consideration of probabilities of orbital s,p z,d z, occupied by electrons, and a new formula k is given. To investigate the applicability of the formula, the formula is used to discuss three different hybrid states (including s p, s p d , and h state composed of lattice electrons only). The results show that the formula can be used for all cases. The hybrid levels of atom in solid determined by new formula are less than that determined by two formulas of EET. The problem of hybridization state uncertainty is solved partly.