摘要
受Randic分子连接性拓扑指数mX的启发,构建了价电子平均能级拓扑指数mW.用mW的0、1阶指数分别与16种碱金属卤化物的熔点m.p.、磁化率Xm、键长Bd、20种碱金属卤化物的生成焓ΔfHθm、晶m、离子水化能ΔhGθ格能U1、20种碱土金属卤化物的晶格能U2、19种金属氧化物、硫化物和氟化物的晶格能U3、51种金属离子水合热ΔhHθm和80种离子标准生成热ΔfHθm关联,拟合的回归方程的相关系(指)数分别为0.9508、-0.9893、-0.9956、0.9860(0.9864)、0.9817(0.9820)、0.9965(0.9969)、0.9887(0.9895)、0.9949(0.9954)、0.9894和0.9810,基本上满足优级或良级标准.预测取得较好的结果.
Enlightened by the topological index ()~mX of the Randic molecular connection the auther formed in this paper the topological index ()~mW of valence average energy level. Utilizing their zero and first order index and 16 kinds of alkali halides consisting of melting point,magnetic susceptibility , bond length ,and 20 kinds of alkali halides consisting of enthalpy of formation,ion hydrated energy; lattice energy,and 20 kinds of alklide-earth metal halides consisting of lattice energy ,and 19 kinds of metal oxides,metal sulfides,metal fluorides consisting of lattice energy, and 51 kinds of ion hydrated heat, and 80 kinds of ion standard heat of formation, the writer suggests some regression equations. Their related coefficient(index) different are 0.950 8, -0.989 3, -0.995 6, 0.986 0((0.986 4),) (0.981 7)(0.982 0), 0.996 5(0.996 9), 0.988 7(0.989 5), 0.994 9(0.995 4), 0.989 4and 0.981 0. meet the good and excellent standards. Hence the calculation gains better results.
出处
《浙江大学学报（理学版）》
CAS
CSCD
2004年第2期171-176,共6页
Journal of Zhejiang University（Science Edition）
基金
安徽省教育厅自然科学研究资助项目(2003kj277).
关键词
价电子平均能级
拓扑指数
相关性
晶格能
生成焓
离子水化能
离子水合热
离子标准生成热
valence electrons average energy level
topological index
correlativity
lattice energy
enthalpy of formation
ion hydrated energy
ion hydrated heat
ion standard heat of formation
