About the Mulliken electronegativity in DFT

被引：102

作者：

Putz, MV

Russo, N

Sicilia, E

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

[2] Univ Calabria, Ctr Calcolo & Alte Prestazioni Elaboraz Parallele, Ctr Eccellenza, MIUR, I-87030 Arcavacata Di Rende, CS, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2005年 / 114卷 / 1-3期

关键词：

D O I：

10.1007/s00214-005-0641-4

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：

In the framework of density functional theory, a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It is found that the obtained values, which are compared with previously proposed electronegativity scales, fulfill the main periodic criteria.

引用

页码：38 / 45

页数：8

共 56 条

[1]

ALLEN LC, 1992, J MOL STRUC-THEOCHEM, V93, P313, DOI 10.1016/0166-1280(92)87083-C

[2] ELECTRONEGATIVITY IS THE AVERAGE ONE-ELECTRON ENERGY OF THE VALENCE-SHELL ELECTRONS IN GROUND-STATE FREE ATOMS [J].