摘要
基于原子的最低空原子轨道能量和主量子数 ,原子的未成对价电子数 ,建立了碱金属离子晶体的原子连接性指数 ( 0 H、1H ) .它与 5 7种碱金属离子晶体晶格能U (KJ/mol)的线性方程为 :U =5 89.1 36 5 0 H -834 .4 86 9r=0 .994 5U =2 94 .4 874 1H + 2 0 4 .5 1 6 3r =0 .9984结果表明 ,0 H和1H具有良好的结构选择性和性质相关性 .本文预测了 5 7种碱金属离子晶体的晶格能 。
Atomic Connectivity index( mH)Which studies ionic crystals is defined an mH=∑ (δ i×δ j×δ k…) -0.5,and δ is dotted atonicity in ionic crystal of alkal;memal.Amons them the formula of zero and first index are 0H=∑ (δ i) -0.5, 1H=∑ (δ iδ j) -0.5,δ is correlative with the enerqy cneqative valuer of lowest hollow ovbital in atom,the principal quantun number of lowese hollow orbital in aton,the mambe of the vwlence alctron which isn't paired,the formal charqe in atom. This paper intends to study the lincar relation ship oeeweer 0H( or 1H)and U(kJ/mol) for 57 ionic crystals of alkal memal,i.e.U=589.1365 0H-834.4869,(1)U=294.4874 1H+204.5163.(2)
出处
《甘肃教育学院学报（自然科学版）》
2002年第4期63-68,共6页
Journal of Gansu Education College(Natural Science Edition)
