电负性
穆利肯种群分析
密度泛函理论
计算化学
可靠性(半导体)
统计物理学
化学
热力学
物理
有机化学
功率(物理)
作者
Mihai V. Putz,Nino Russo,Emilia Sicilia
标识
DOI:10.1007/s00214-005-0641-4
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.
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