Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

Physical Chemistry Chemical Physics : PCCP
Marco Franco-PérezAlberto Vela

Abstract

In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since ...Continue Reading

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Apr 22, 2017·Physical Chemistry Chemical Physics : PCCP·Marco Franco-PérezAlberto Vela
Apr 30, 2017·Physical Chemistry Chemical Physics : PCCP·Carlos A Polanco-RamírezPaul W Ayers

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Citations

Sep 10, 2017·The Journal of Chemical Physics·Marco Franco-PérezAlberto Vela
Apr 30, 2017·Physical Chemistry Chemical Physics : PCCP·Carlos A Polanco-RamírezPaul W Ayers
Oct 2, 2017·The Journal of Chemical Physics·Ramón Alain Miranda-QuintanaPaul W Ayers
Oct 4, 2018·The Journal of Chemical Physics·Ramón Alain Miranda-QuintanaAlberto Vela
Aug 22, 2018·Journal of Molecular Modeling·Andrés RoblesPatricio Fuentealba
Jun 6, 2020·The Journal of Physical Chemistry. a·Marco Franco-PérezAlberto Vela
Jun 15, 2021·Journal of Computational Chemistry·Tatiana GómezCarlos Cárdenas

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