Theoretical Chemistry Accounts

, Volume 114, Issue 1, pp 38–45

About the Mulliken electronegativity in DFT

Article

DOI: 10.1007/s00214-005-0641-4

Cite this article as:
Putz, M., Russo, N. & Sicilia, E. Theor Chem Acc (2005) 114: 38. doi:10.1007/s00214-005-0641-4
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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.

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© Springer-Verlag Berlin Heidelberg 2005

Authors and Affiliations

  1. 1.Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIURUniversitá della CalabriaArcavacata di RendeItaly

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