平均价电子数和平均主量子数的定义及其QSPR研究

Study on QSPR of the Average Valence Number and Average Principle Quantum Number

给出了描述化学键结合强弱程度的键参数X,用X研究了典型离子化合物的晶格焓和部分典型共价键的键能,结果表明X适用于一般的化学键型。同时,定义了平均价电子数■i、平均主量子数■i,通过对过渡元素QSPR研究,■i、■i对复杂原子的描写优于价电子数Zi和主量子数ni。

The bond parameter X is described to express the combing intensity of the bond .The lattice enthalpy of the typical ionic compounds and the bond energy of the typical covalent bond are studied with parameter X in this paper. And the result show that parameter X applies to the common bond .The average valence number Zi and ni the average principle quantum number n iare described in this paper. The study shows that Z i and n i apply to express complicated atom perfectly.