Journal article
Temperature‐dependent approach to chemical reactivity concepts in density functional theory
Abstract
Abstract The chemical reactivity concepts of density functional theory are studied through a unified view in the temperature‐dependent approach provided by the grand canonical ensemble. This procedure leads to a more general perspective that enriches our understanding of the behavior of the average energy and its derivatives with respect to the average number of electrons, provides alternative definitions for those quantities that are “ill …
Authors
Gázquez JL; Franco‐Pérez M; Ayers PW; Vela A
Journal
International Journal of Quantum Chemistry, Vol. 119, No. 2,
Publisher
Wiley
Publication Date
January 15, 2019
DOI
10.1002/qua.25797
ISSN
0020-7608