摘要
提出了一种新的键参数拓扑指数mVq,mVq={Σninjnk…[(Zi/Ri)(Zj/Rj)(Zk/Rk)…]0.5},0V=Σni(Zi/Ri)0.5这零阶指数,1V=Σninj(Zi/Ri)0.5(Zj/Rj)0.5为1阶指数.将0V,1V,ΔX(电负性差)与59种卤化物的标准生成焓△fHo进行关联,取得了较为满意的结果,相关系R=0.986525.mVq是较为理想的拓扑指数,可用来估算金属卤化物的热力学量.
In this paper, a new chemical bond parameter topological index mVq is put forward. mVq is set up by (Zi/Ri ) and n as mVq =Σ{ninjnk…[(Zi/Ri)(Zj/Rj)(Zk/Rk)…]05}, in which 0V and 1V among mVq are defined as 0V=Σni(Zi/Ri)05, 1V = Σninj(Zi/Ri)0.5(Zj/Rj)0.5. The correlation coefficient of 0V,1V and ΔX(the electronegativity difference) with standard heat of formation of 59 kinds of metal halide is 0.986525. mVq is an ideal topological index which can be used to reckon the thermodynamic data of metal halide
出处
《西南民族大学学报（自然科学版）》
CAS
2004年第4期446-449,共4页
Journal of Southwest Minzu University(Natural Science Edition)
关键词
键参数拓扑指数
金属卤化物
标准生成焓
相关性
chemical bond parameter topological index
metal halide
standard heat of formation
correlation
