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About the Mulliken electronegativity in DFT

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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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Authors and Affiliations

  1. Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Universitá della Calabria, Via Pietro Bucci, Arcavacata di Rende, (CS), I-87030, Italy

    Mihai V. Putz, Nino Russo & Emilia Sicilia

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  1. Mihai V. Putz
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  2. Nino Russo
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  3. Emilia Sicilia
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Correspondence to Nino Russo.

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Putz, M., Russo, N. & Sicilia, E. About the Mulliken electronegativity in DFT. Theor Chem Acc 114, 38–45 (2005). https://doi.org/10.1007/s00214-005-0641-4

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