Theoretical Chemistry Accounts

, Volume 114, Issue 1–3, pp 38–45 | Cite as

About the Mulliken electronegativity in DFT

  • Mihai V. Putz
  • Nino RussoEmail author
  • 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.


Physical Chemistry Inorganic Chemistry Organic Chemistry Density Functional Theory Periodic Criterion 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© 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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