拓扑指数^mP在价电子轨道能量中的相关性研究  

Research on Correlation between Topological Index ^mp and Valence Electron Orbit Energy

作　　者：赵旭升[1] 

机构地区：[1]青海民族学院化学系,青海西宁810007

出　　处：《青海师专学报》2007年第5期95-97,共3页Journal of Qinghai Junior Teachers' College

摘　　要：本文提出了一种新的键参数拓扑指数mP.用其零、一阶指数0p、1p分别与20种碱金属卤化物的晶格能U、生成焓△Hf,m,离子水化能△Gh,m和核间距R0以及16种碱金属卤化物的熔点Tm、磁化率xm和键长Bd的相关联,采用最小二乘法,拟合的回归方程的相关系数分别为0.995、0.988、0.996、0.995、0.964、0.988、0.964,满足优级标准,预测结果良好.A new chemical bond parameter topological index ^mp is defined in this paper. Utilizing their zero and first order index correlating with lattice energy, enthalpy of formation, hydrated energy and nuclear distance of 20 kinds of alkali halides, and with melting point, magnetic susceptibility and bond length of 16 kinds of alkali halides. Some regression equations were suggested, their related coefficient r different is 0. 995 ,0. 988 ,0. 996 ,0. 995 ,0. 964 ,0. 988 ,0. 964. meet the excellent standards. Hence the calculation gains better results.

关 键 词：价电子轨道能量 拓扑指数 碱金属卤化物 

分 类 号：O611.3[理学—无机化学]