化学学报 ›› 1994, Vol. 52 ›› Issue (6): 529-534. 上一篇    下一篇

研究论文

电负性标度和电子亲和能的规律性研究II. 电子亲和能的规律性研究

李国胜;郑能武   

  1. 中国科学技术大学应用化学系
  • 出版日期:1994-06-15 发布日期:1994-06-15

A new electronegativity scale and the systematic trends of the electron affinities II. the systematic trends of the electron affinities

LI GUOSHENG;ZHENG NENGWU   

  • Online:1994-06-15 Published:1994-06-15

本文研究了不同情形下, 绝对硬度η与~nt(r为轨道半径, n, I 为轨道的主量子数和角量子数)的关系, 并在前文提出的Z/~nl与Mulliken 电负性关系基础上, 将元素电子亲和能A同时与Z/~nl和~nl相关起来, 并表示成A=αZ/~nl+b~nb+c(a, b, c为常数)。我们研究了这种关系在周期表中各族及各过渡系的拟合结果, 不但计算值与电子亲和能的实验值非常吻合, 而且拟合的相关程度很高。本文方法为系统研究电子亲和能的变化规律提供了简单可行的途径。

关键词: 量子化学, 规律, 分子轨道理论, 电负性, 电子亲和势, 量子数, 元素周期表

By studying the relation between the absolute hardness h and nl in different cases, and by using the relation of Z'/nl to the Mulliken electronegativity, electron affinities (A) are correlated simultaneously with Z'/nl and nl, thereby giving rise to the following equation A = aZ'/nl + bnl + c where a, b and c are constants The authors have done so for each column and transition series in the Periodic Table. Almost all the calculated results are in a good agreement with the existing experimental values, and the correlation coefficients are high. The method provides an easy and feasible way for studying systematic trends of electron affinities. The phys. essence of this correlation is elucidated, and the results are discussed.

Key words: QUANTUM CHEMISTRY, RULES, MOLECULAR ORBITAL THEORY, ELECTRONEGATIVITY, ELECTRON AFFINITY, QUANTUM NUMBERS, PERIODIC TABLE OF THE ELEMENTS

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