摘要
基于邻接矩阵和原子特征值 (ti)建立一种新的结构参数 (1Q) .它对无机分子具有良好的区分能力 ,并且计算简单 .1Q用于AXk(k =1 ,2 ,3,4)型卤化物的标准生成焓、晶格能、反应截面等物理化学性质的相关性研究 ,获得优于文献方法的结果 .
A novel structure parameter( 1Q ) based on the adjacency matrix and atomic characteristic value( t i ) was derived in this paper. The parameter ,which was easy to calculate and also had good discrimination for inorganic molecules,was highly correlated with the selected physico-chemical properties of AX k(k =1,2,3,4) halides such as the standard molar enthalpies of formation , lattice energies and so on.
出处
《分子科学学报》
CAS
CSCD
2000年第3期177-183,共7页
Journal of Molecular Science
