余瑞璜发展的Pauling键长公式,吕振家等建立的结合能公式奠定了确定晶体电子结构的基础。本文以Cu,Ag和Au为例说明了建立基本原子状态的原则;介绍一种依据结合能和晶格常数实验值求解晶体电子结构的单原子状态自洽法;并以金属Cu为例介绍了采用双态杂化、三态杂化和多态杂化的求解步骤;指出不论选取基本原子态的种类和数目有何不同,与实验值符合的解都是相同的,若只依据这两种性质之一来求解晶体电子结构则会出现多解。 The Pauling bond length formula developed by Yu Ruihuang and the binding energy formula established by Lv Zhenjia laid the foundation for determining the crystal electronic structure. In this paper, Cu, Ag and Au are used as examples to illustrate the principle of establishing basic atomic states. A monatomic state self-consistent method for solving the electronic structure of crystal based on the experimental data of binding energy and lattice constant is introduced. It is pointed out that whatever the type and number of fundamental states chosen, the solutions that are in accordance with the experimental values ​​are the same, and if only based on the two One of the nature of the crystal structure to solve the electronic solution there will be many solutions.