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Thermodynamic responses of electronic systems.

Authors :
Franco-Pérez, Marco
Ayers, Paul W.
Gázquez, José L.
Vela, Alberto
Source :
Journal of Chemical Physics. 2017, Vol. 147 Issue 9, p1-11. 11p. 1 Chart.
Publication Year :
2017

Abstract

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature).We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
147
Issue :
9
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
125040768
Full Text :
https://doi.org/10.1063/1.4999761