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

作　　者：秦正龙[1] 

机构地区：[1]徐州师范大学化学系,江苏徐州221116

出　　处：《计算机与应用化学》2003年第6期802-804,共3页Computers and Applied Chemistry

基　　金：江苏省高校自然科学研究基金(02KJB150008)

摘　　要：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.

关 键 词：有效主量子数 拓扑指数 碱金属卤化物 理化性质 相关性 分子结构 

分 类 号：O641.12[理学—物理化学]