轨道平均能拓扑指数<sup>m</sup><i>K</i>及其应用

轨道平均能拓扑指数^mK及其应用

摘要: 为了预测碱金属卤化物的一些理化性质,构建了轨道平均能拓扑指数^mK.用^mK的0、1阶指数分别与碱金属卤化物F心能带E(F)、晶格能U、标准熵S_m^θ、核间距R₀关联,拟合的回归方程的相关系数(复相关系数)分别为0.990 3、0.998 6(0.998 8)、-0.991 8和0.996 6(0.996 6),满足优级标准.

Abstract: In order to predict some physical-chemistry properties of alkaline halides, the topological index ^mK was proposed.The corresponding 0,1 index of ^mK was fitted in with the F center energy band,lattice energy,standard entropy and the internuclear distance bond length of alkaline halides.Some regression equations were also suggested,and their related coefficients(multiple correlation coefficient) difference is 0.990 3,0.998 6(0.998 8),(0.991 8) and 0.996 6(0.996 6),respectively.