About the Mulliken Electronegativity in DFT

Details About the Mulliken Electronegativity in DFT About the Mulliken Electronegativity in DFT

2004-05-03

arxiv.org/abs/physics/0405005v1

Physics

Chemical Physics

20 pages, 1 figure, 1 table

Scientific paper

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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