Electronegativities of Pauling and Mulliken in Density Functional Theory

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 123; no. 46; pp. 10065 - 10071
• Main Authors: Franco-Pérez, Marco, Gázquez, José L
• Format: Journal Article
• Language: English
• Published: American Chemical Society 21.11.2019

Electronegativity is a fundamental concept in chemistry that allows one to infer important aspects about the interactions between chemical species. In the present work we make use of the framework provided by the density functional theory of chemical reactivity, to discuss in a unified way the appro...