碱土金属卤化物晶格能和磁化率的拓扑研究

The Topological Research on Lattice Energy and Magnetic Susceptibility for Alkaline-earth Metal Halide

定义一个拓扑指数 n F ,n F = ( Ei× Ej× Ek×… ) - 0 .5,E为价电子能级值。其中的 0 F = ( Ei) - 0 .5,1F = ( Ei× Ej) - 0 .5。0 F、1F与碱土金属卤化物晶格能 ( U)、磁化率 ( Xm)的回归方程为 :U =1 1 2 9.1 - 44 1 .80 F + 360 0 .5 1F,R =0 .9865 ;Xm=- 748.9+ 60 4 .70 F0 .5- 1 34.71F,R =0 .9646。本方法计算简单 ,使用方便 ,物理意义明确 。

A novel topological index ( n F ) is defined as n F =? 苮( E i× E j× E k×...) -0.5 , and E is energy level of valence electron in atom. Among the formulas, zero and first index are 0 F =? 苮( E i) -0.5 , 1 F =? 苮( E i× E j) -0.5 . 0 F and 1 F have highly correlativity for lattice energy( U ) and magnetic susceptibility( X m) of alkaline earth metal halide. Their regression equations are proposed as follows: U =1129.1-441.8 0 F +3600.5 1 F , R =0.9865; X m=-748.9+604.7 0 F 0.5 -134.7 1 F , R =0.9646. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance. The predicting results with 0 F and 1 F are also satisfactory.