金属锌的电子结构及物理性质

ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF Zn METAL

用新发展的金属价键理论，系统分析了金属Ｚｎ的电子结构和性质．用单原子状态自洽法确定金属Ｚｎ的电子结构为［Ａｒ］（３ｄｎ）６．２２７９（３ｄｃ）３．７７２１（４Ｓｃ）０．０５２８（４Ｓｆ）１．９４７２，计算了晶格常数、结合能及势能曲线、各种弹性模量和线膨胀系数随温度的变化．计算结果与实验值符合较好．

Using the newly developed valence bond theory of metals, the electronic structure and properties of Zn metal have been analysed systematically. We have determined its electronic structure to be (3dn) 6 2279 (3dc) 3 7721 (4Sc) 0 0528 (4Sf) 1 9472 by self consistency method. According to this electronic structure, lattic constant, cohesive energy, potential curve, bulk modulus and temperature dependence of linear thermal expansion coefficients have been calculated. The theoretical values of these properties are all in good agreement with the experimental ones.