dorsal/arxiv
View SchemaAbout the Mulliken Electronegativity in DFT
| Authors | Mihai V. Putz, Nino Russo, Emilia Sicilia |
|---|---|
| Categories | |
| ArXiv ID | physics/0405005 |
| URL | https://arxiv.org/abs/physics/0405005 |
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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"abstract": "In the framework of density functional theory a new formulation of\nelectronegativity that recovers the Mulliken definition is proposed and its\nreliability is checked by computing electronegativity values for a large number\nof elements. It is found that the obtained values, which are compared with\npreviously proposed electronegativity scales, fulfill the main periodic\ncriteria.",
"arxiv_id": "physics/0405005",
"authors": [
"Mihai V. Putz",
"Nino Russo",
"Emilia Sicilia"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"title": "About the Mulliken Electronegativity in DFT",
"url": "https://arxiv.org/abs/physics/0405005"
},
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