On the Exponential Model for Energy with Respect to Number of Electrons

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2012 Dec 19

PMID 23247409

Citations 4

Authors

Patricio Fuentealba

Carlos Cardenas

Affiliations

Soon will be listed here.

Abstract

Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher order derivatives follow an equalization principle after a molecule is formed from two separated species. Two generalizations of the model are also discussed, one of which presents discontinuity of the chemical potential at integer values of N.

Citing Articles

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

Alain Miranda-Quintana R, Heidar-Zadeh F, Fias S, Chapman A, Liu S, Morell C Front Chem. 2022; 10:929464.

PMID: 35936089 PMC: 9352952. DOI: 10.3389/fchem.2022.929464.

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

Alain Miranda-Quintana R, Heidar-Zadeh F, Fias S, Chapman A, Liu S, Morell C Front Chem. 2022; 10:906674.

PMID: 35769444 PMC: 9234655. DOI: 10.3389/fchem.2022.906674.

On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids.

Kaya S, Robles-Navarro A, Mejia E, Gomez T, Cardenas C J Phys Chem A. 2022; 126(27):4507-4516.

PMID: 35766899 PMC: 9289887. DOI: 10.1021/acs.jpca.1c09898.

On understanding the chemical origin of band gaps.

Contreras-Garcia J, Cardenas C J Mol Model. 2017; 23(9):271.

PMID: 28842804 DOI: 10.1007/s00894-017-3434-5.

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