, Volume 114, Issue 1-3, pp 38-45
Date: 31 May 2005

About the Mulliken electronegativity in DFT

Rent the article at a discount

Rent now

* Final gross prices may vary according to local VAT.

Get Access

Abstract

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.