ELECTRONEGATIVITIES, HARDNESS AND THEIR VARIATION WITH NUCLEAR-CHARGE IN ATOMS

被引：4

作者：

SEN, KD

机构：

[1] School of Chemistry, University of Hyderabad, Hyderabad

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 04期

关键词：

D O I：

10.1016/0009-2614(91)85130-O

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The calculations of electronegativity, absolute hardness, and their variation with nuclear charge, Z, have been carried out for atoms using the local-spin-density functional with correlation energy. It is shown that excellent values of Z-variation can be obtained in terms of the variation with the total number of electrons in the radial expectation value <1/r> which defines the electrostatic potential at the nucleus.

引用

页码：318 / 320

页数：3

共 21 条

[1]

HARBOLA MK, 1991, J CHEM PHYS, V94, P6057

[2] PROOF THAT DELTA-E-DELTA-NI=EPSILON-I IN DENSITY-FUNCTIONAL THEORY [J].