摘要
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0 VEI,1VEI对原子具有良好的结构选择性 .以0 VEI,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 .44 40 6 7+1.190 6 5 3(1- 1.32 775 / ni) (0 VEI) - 3.15 46 75 (1VEI) +0 .134 5 91·( 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 formula the electronegativities of maingroup elements, subgroup elements and inert elements in the Periodic Table are given. The results indicate that the new electronegativity scale X-N is in conformity very much with the Pauling scale which is widely accepted. Moreover, electronegativities of hybridrized orbitals sp, sp(2), sp(3) for carbon atom can he also obtained from the connectivity index of valence orbital energy levels.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2002年第2期207-214,共8页
Acta Chimica Sinica
基金
湖南省教育科研基金 (No .OOC178)资助项目
关键词
基态原子
电负性
价壳层电子
能级连接性指数
离子化能
杂化轨道
ground state atom
electronegativity
valence shell electron
energy level
connectivity index
ionization energy
