期刊论文

Nie, CM

中文

化学学报

0567-7351

2002

60

2

207-214

10.3321/j.issn:0567-7351.2002.02.004

湖南省教育科学规划项目

本校为第一且通讯机构

构建了基态原子价壳层电子能级连接性指数(mVEI),m=0,1,2,…,它对基态原子实现唯一性表征,其中0VEI,1VEI对原子具有良好的结构选择性.以0VEI,1VEI,价壳层电子总离子化能(∑NiEi)和总价电子数(∑ni)为基本参数,定义了元素的电负性:XN=0.444067+1.19653(1-1.32775/∑ni)(0VEI)-3.154675(1VEI)+0.134591(∑niEi/∑ni).用上式给出了周期表中主族元素、副族元素及惰性元素的电负性.结果表明,新电负性标度XN与目前流行的Pauling标度颇为一致.进一步从价轨道能级连接性指数确定了碳原子的sp,sp2,sp3杂化轨道的电负性.

A novel connectivity index of valence shell electron energy levels for a ground state atom (VEI)-V-m ( m = 0, 1, 2, - -) is put forward in this paper, which appears uniquely to the ground state atom and has excellent structural selectivity. Regarding (VEI)-V-0, (VEI)-V-1, total ionization energy of valence shell electrons Sigman(i)E(i) and total valence shell electrons Sigman(i) as fundamental parameters, the electronegativity of element can be defined as follows: X-N = 0.444067 + 1.190653 (1 - 1.32775/Sigman(i)) ((VEI)-V-0) - 3.154675 ((VEI)-V-1) + 0.134591 (n(i)E(i)/Sigman(i)). By above form...