摘要
本文将价电子的轨道平均半径<r>_(nl)(n、l为轨道的主量子数和角量子数)引入电负性函数中,并采取与常规方法不同的方式确定有效核电荷数Z′.在此基础上,提出新的电负性标度—Z′/<r>_(nl) 该标度与Mulliken电负性有良好的线性关系,与Pauling电负性有大体上一致的周期性变化趋势.新标度有一定的物理含义,它代表价电子的平均核势,并且完全可由理论计算得到.
In this paper, we have introduced the mean orbital radii of valence electrons (<r > nl) into the electronegativity scale function for the first time and adopted a new way to determine the effective nuclear charge number (Z'). A new electronegativity scale defined as Z' / < r >nl is proposed. The new scale bears a good linearship to the Mulliken electronegativity and has in general the same periodic trends with the Pauling scale, except on some specific aspects the new scale acts more like a property of an isolate atom than the Pauling's. Because the new scale relates closely to the Mulliken scale and in a sense can stand for the average nuclear potential of the valence electrons, obvious and reliable physical meanings contribute to it. Also, the new scale is theoretically calculable. The calculated results for 72 elements were presented and many detailed discussions were given.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1994年第5期448-455,共8页
Acta Chimica Sinica
基金
国家自然科学基金资助的项目.
