摘要
文章受Randic分子连接性拓扑指数mX的启发,构建了价电子轨道能量拓扑指数mH。用mH的0、1阶指数分别与20种碱金属卤化物的晶格能U1、生成焓ΔrHm、水化能ΔrGθm和20种碱土金属卤化物的晶格能U2进行关联,拟合的线性方程的相关系(指)数分别为0.9975(0.9975)、0.9782(0.9794)、0.9761(0.9774)和0.9789(0.9845),满足优级或良级标准。结构选择性达到惟一性表征,预测取得较好的结果。
The orbit energy topological index ~~mH of valence electron is formed. Through correlating the zero and first order index of~~mH with the lattice energy U_1, enthalpy of formation Δ_rH_mand hydrated energy Δ_rG~~θm of 20 kinds of alkali halides and the lattice energy U_2of 20 kinds of alkali-earth halides,several regression equations are suggested,and the correlation coefficients(indexes)are 0.997 5(0.997 5),0.978 2(0.979 4),0.976 1(0.977 4) and 0.978 9(0.984 5) respectively,which meet the standards of good and excellent levels. Hence the calculation results are satisfying.
出处
《合肥工业大学学报（自然科学版）》
CAS
CSCD
2004年第2期216-220,共5页
Journal of Hefei University of Technology：Natural Science
基金
安徽省教育厅自然科学基金资助项目(2003kj277)
关键词
价电子轨道
能量
拓扑指数
晶格能
生成焓
离子水化能
信息化学
valence electron orbit energy
topological index
lattice energy
enthalpy of formation
ion hydrated energy
