About the Mulliken Electronegativity in DFT

Mihai V. Putz; Nino Russo; Emilia Sicilia

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About the Mulliken Electronegativity in DFT

Mihai V. Putz·Nino Russo·Emilia Sicilia

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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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Mihai V. Putz, Nino Russo, Emilia Sicilia. 2004-05-03. About the Mulliken Electronegativity in DFT. https://arxiv.org/abs/physics/0405005

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