Literature DB >> 28886628

Thermodynamic responses of electronic systems.

Marco Franco-Pérez1, Paul W Ayers1, José L Gázquez2, Alberto Vela3.   

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.

Year:  2017        PMID: 28886628     DOI: 10.1063/1.4999761

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents.

Authors:  Ramón Alain Miranda-Quintana; Farnaz Heidar-Zadeh; Stijn Fias; Allison E A Chapman; Shubin Liu; Christophe Morell; Tatiana Gómez; Carlos Cárdenas; Paul W Ayers
Journal:  Front Chem       Date:  2022-06-13       Impact factor: 5.545

Review 2.  Conceptual density functional theory based electronic structure principles.

Authors:  Debdutta Chakraborty; Pratim Kumar Chattaraj
Journal:  Chem Sci       Date:  2021-03-31       Impact factor: 9.825

3.  Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles.

Authors:  Ramón Alain Miranda-Quintana; Farnaz Heidar-Zadeh; Stijn Fias; Allison E A Chapman; Shubin Liu; Christophe Morell; Tatiana Gómez; Carlos Cárdenas; Paul W Ayers
Journal:  Front Chem       Date:  2022-07-22       Impact factor: 5.545

  3 in total

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