有效主量子数拓扑指数及其应用

The topological index of effect principle quantum number and its applications

利用电负性、成键电子数、有效主量子数定义的原子结构参数为t_i,由t_i建构有效主量子数拓扑指数~nK=∑(t_i·t_j·t_k…)^(0.5),其中,0价指数~0K=∑(t_i)^(0.5),1阶指数~1K=∑(t_i·t_j)^(0.5)。~0K、~1K与碱金属卤化物的晶格能、键长、标准熵的相关系数依次为0.9957、0.9849、0.9735。~1K与碱金属卤化物的反应微分截面也具有良好的相关性。~nK是一种比较理想的拓扑指数,可用于碱金属卤化物理化性质的预测。

Structure parameter tt of an atom is defined in terms of electeronegativity, bonded electron number and effect principle quantum number. The topological index of effect principle quantum number n K is set up by ti as , in which K and K among 'K are defined as and K are highly correlated with lattice energies, bond length and standard entropies of alkali metal halides. Their correlation coefficients are 0.9957, 0.9849,0.9735 respectively. K has good correlativity for reaction differential section of alkali metal halides as well. n K is an ideal topological index which can be to predict the physical and chemical property of alkali metal halides.