About the Mulliken Electronegativity in DFT
化学物理
2007-05-23 v1 原子物理
摘要
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.
引用
@article{arxiv.physics/0405005,
title = {About the Mulliken Electronegativity in DFT},
author = {Mihai V. Putz and Nino Russo and Emilia Sicilia},
journal= {arXiv preprint arXiv:physics/0405005},
year = {2007}
}
备注
20 pages, 1 figure, 1 table