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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

Authors :
Miranda-Quintana, Ramón Alain
Chattaraj, Pratim K.
Ayers, Paul W.
Source :
Journal of Chemical Physics. 2017, Vol. 147 Issue 12, p1-4. 4p.
Publication Year :
2017

Abstract

We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
147
Issue :
12
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
125456317
Full Text :
https://doi.org/10.1063/1.4996443