摘要
为了预测碱金属卤化物的一些理化性质,构建了轨道平均能拓扑指数mK.用mK的0、1阶指数分别与碱金属卤化物F心能带E(F)、晶格能U、标准熵Sθm、核间距R0关联,拟合的回归方程的相关系数(复相关系数)分别为0.990 3、0.998 6(0.998 8)、-0.991 8和0.996 6(0.996 6),满足优级标准.
In order to predict some physical-chemistry properties of alkaline halides, the topological index ^mK was proposed. The corresponding 0, 1 index of r＇K was fitted in with the F center energy band, lattice energy, standard entropy and the internuclear distance bond length of alkaline halides. Some regression equations were also suggested, and their related coefficients （multiple correlation coefficient） difference is 0.990 3, 0.998 6 （0.998 8）, -0.991 8 and 0.996 6 （0.996 6）, respectively.
出处
《北京工业大学学报》
EI
CAS
CSCD
北大核心
2006年第12期1102-1105,共4页
Journal of Beijing University of Technology
基金
安徽省教育厅自然科学研究基金资助项目(2003kj277)
关键词
拓扑指数
碱金属卤化物
晶格能
标准熵
F心能带
核间距
轨道平均能
topological index
alkaline halides
lattice energy
standard entropy
F center energy band
internuclear distance bond length
orbital average energy
