摘要
本文提出了多键复杂晶体的分子式分解为单键的键子式的方法,建立了键子式和分子式的关系—键子式方程,提出了有效价电子电荷的概念,系统介解了复杂晶体化学键的理论计算方法,具体计算了Y_3Al_5O_(12),YAlO_3,Y_2O_3,YVO_4和YPO_4晶体的化学键参数.
In this paper, the method that the crystal formula are decomposed into bonding formula, was posed. The relation between the crystal formula and bonding formula-bonding formula equation, was established. The effective charge of a valence electron was given. The theoretical calculation of chemical bonds on complex crystals was solved systematically and it is applied to calculate Y_3Al-5O_(12), YAlO_3, Y_2O_3, YVO_4 and YPO_4 crystals.
基金
国家自然科学基金资助项目
