碱金属和碱土金属晶体结合能的计算

结合能系指破裂分子或固体的价电子结合所需的能量。它不仅决定固体的宏观性能,对深入揭示分子和固体的微观结构也有重大意义。但关于结合能的定量计算,除最简单的离子晶体外,只对少数晶体进行过粗略的计算,而且误差一般都较大。例如和对碱金属晶体结合能计算结果,平均和最大误差分别为19.6%、48%和4.3%、10%。而对

CALCULATION OF COHESIVE ENERGY OF ALKALI METALS AND THE ALKALINE-EARTH METALS

The relationship between the cohesive energy of both alkali metals and alkaline-earth metals and their electric structures have been studied and a Formula (2) for the calculating the cohesive energy is derived. The results obtained from this formula are in good agreement with data from experiments, meanwhile, the changes in the cohesive energy of these two groups of metals have been discussed. Thus, Formula (2) might provide the basis for calculating the cohesive energy in transition metals.