价电子轨道能量连接性指数^mZ及其应用  

Connection index mZ of the Valence Electron Orbit Energy and Its Application

作　　者：徐士友[1] 

机构地区：[1]巢湖学院化学系,安徽巢湖238000

出　　处：《华南理工大学学报（自然科学版）》2004年第9期86-89,共4页Journal of South China University of Technology(Natural Science Edition)

基　　金：安徽省教育厅自然科学研究资助项目(2 0 0 3kj2 77)

摘　　要：为了研究无机物的理化性质与物质结构之间的内在联系 ,利用原子价电子轨道能量Ei 和原子最外有效主量子数n i 组建点价值 ,构建了一种新的价电子轨道能量拓扑指数 (mZ) .用 mZ的 0 ,1阶指数分别与无机氢化物的pKa1值、2 0种碱金属卤化物的晶格能U、生成焓ΔfHθm、水化能ΔfGθm和气态碱金属卤化物核间距R0 关联 ,拟合所得的回归方程的相关系数 (复相关系数 )分别为 0 .996 2 (0 .996 6 )、0 .996 6 (0 .9981)、0 .976 9(0 .9830 )、0 .976 8(0 .9798)和 0 .996 3(0 .996 3) ,所得结果较现有文献结果更为理想 .In order to investigate the intrinsic relationship between the physicochemical property and the structure of inorganic materials, a new topological index mZ of the valence electron orbit energy was proposed. This index was constructed by the formation of point valence value which consisted of the valence electron orbit energy E i of the atom and the outermost effective main quantum number of atom n * i . The corresponding 0- and 1-rank indexes of mZ were then respectively fitted with the pK a 1 values of inorganic hydrides, the lattice energy U , formation enthalpy Δ fH θ m and hydrated energy Δ fG θ m of 20 kinds of alkali halides,and the internuclear distance R 0 of the gaseous alkali halides, The related coefficients(re-related coefficients) of the corresponding regression equations are respectively 0.9962(0.9966),0.9966(0.9981),0.9769(0.9830),0.9768(0.9798) and 0.9963 (0.9963), the obtained results being better than those reported in the former literatures.

关 键 词：价电子轨道能量 连接性指数 相关性 无机氢化物 晶格能 生成焓 离子水 化能 

分 类 号：O611.3[理学—无机化学]