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Thermodynamic responses of electronic systems
Journal article

Thermodynamic responses of electronic systems

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.

Authors

Franco-Pérez M; Ayers PW; Gázquez JL; Vela A

Journal

The Journal of Chemical Physics, Vol. 147, No. 9,

Publisher

AIP Publishing

Publication Date

September 7, 2017

DOI

10.1063/1.4999761

ISSN

0021-9606

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