摘要
由于固体中多原子相互作用势能函数的建立和原子状态构造原则的提出,Pauling的金属价键理论已发展到一个定量的精确化的水平.本文的主要目的是应用这个新势能函数和原子状态构造原则系统地对金属Mo的电子结构和物理性质进行分析.随后计算了金属Mo的势能曲线、结合能、晶格常数、体弹性模量、杨氏模量以及线热膨胀系数随温度的变化.这些性质的理论值与实验值均符合很好.
It has been pointed out that Pauling's valence bond theory of metals has been developed to a quantitative and accurate level due to the establishment of a new potential function with many atom interactions and advance of principles of construction for atomic states in solids. The main purpose of this paper is to systematically analyse electronic structure and physical properties using the new potential function and these principles. The electronic structure, [Kr](4d_)^(0.12)(4d_c)^(3.88)(5S_c)^(0.68)(5S_)^(1.32), of Mo metal has been determined. After that, the curve of potential energy, cohesive energy, lattice constant, bulk modulus, Young's modulus and linear coefficient of thermal expansion as a function of temperature have been calculated. The theoretical values of these properties are in good agreement with the experimental ones.
关键词
钼
电子结构
物理性质
价健理论
Mo
electronic structure
physical properties
valence bond theory
