About the Mulliken Electronegativity in DFT

  title={About the Mulliken Electronegativity in DFT},
  author={Mihai V. Putz and Nino Russo and Emilia Sicilia},
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. 

From This Paper

Figures, tables, and topics from this paper.
5 Citations
5 References
Similar Papers


Publications referenced by this paper.
Showing 1-5 of 5 references

Density Functional Theory of Atoms and Molecules

  • R. G. Parr, W. Yang
  • 1989
Highly Influential
4 Excerpts

Chemical Hardness; Wiley-VCH

  • R. G. Pearson
  • Verlag: Weinheim,
  • 1997
Highly Influential
3 Excerpts

Structure and Bonding

  • N. H. March
  • Structure and Bonding,
  • 1993

Chemical Bonds and Bond Energy, 2 ed

  • R. T. Sanderson
  • J. Structure and Bonding
  • 1976
1 Excerpt

Similar Papers

Loading similar papers…