About the Mulliken electronegativity in DFT |
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| Authors: | Mihai V Putz Nino Russo Emilia Sicilia |
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| Institution: | (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 |
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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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