价电子轨道能量拓扑指数~mZ及其应用  

The Topological Index ~mZ of Valence Electron Orbit Energy and Its Application

作　　者：徐士友[1] 程乐华[1] 

机构地区：[1]巢湖学院化学系,安徽巢湖238000

出　　处：《分析科学学报》2004年第3期302-305,共4页Journal of Analytical Science

摘　　要：受Randic分子连接性拓扑指数mX的启发,本文构建了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、20种碱金属卤化物的晶格能U、生成焓△rHm、水化能△rGθm和气态碱金属卤化物核间距R0关联,拟合的回归方程的相关系(指)数,满足优级或良级标准。预测取得较好的结果。Based on the topological index ^(m)X of the Randic molecular connection,the topological index ^(m)Z of valence electron orbit energy was proposed in this paper. By correlation zero and first order index ^(m)Z with pK_(a1) of inorganic hydrides, lattice energy, enthalpy of formation, hydrated energy and nuclear distance of gaseous alkali halides, the regression equations were established with their related coefficient (index) of 0.9962(0.9966),0.9966(0.9981),0.9769(0.9830),0.9768(0.9798)and 0.9963(0.9963), respectively. It shows that good results can be obtainsed by the calculation.

关 键 词：价电子轨道能量 拓扑指数 相关性 无机氢化物 

分 类 号：O61[理学—无机化学] O18[理学—化学]