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Relations among several nuclear and electronic density functional reactivity indexes

A set of connections among several nuclear and electronic indexes of reactivity in the framework of the conceptual Density Functional Theory by using an expansion ofthe energy functional in terms of the total number of electrons and the normal coordinates within a canonical ensemble was derived. The relations obtained provided explicit links between important quantities related to the chemical reactivity of a system. This paper particularly demonstrates that the derivative of the electronic energy with respect to the external potential of a system in its equilibrium geometry was equal to the negative of the nuclear repulsion derivative with respect to the external potential

© Journal of Chemical Physics, 2003, vol. 119, núm. 18, p. 9393-9400

American Institute of Physics

Autor: Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Toro-Labbé, Alejandro
Solà i Puig, Miquel
Data: 2003
Resum: A set of connections among several nuclear and electronic indexes of reactivity in the framework of the conceptual Density Functional Theory by using an expansion ofthe energy functional in terms of the total number of electrons and the normal coordinates within a canonical ensemble was derived. The relations obtained provided explicit links between important quantities related to the chemical reactivity of a system. This paper particularly demonstrates that the derivative of the electronic energy with respect to the external potential of a system in its equilibrium geometry was equal to the negative of the nuclear repulsion derivative with respect to the external potential
Format: application/pdf
Cita: Torrent-Sucarrat, M., Luis, J.M., Duran, M., Toro-Labbé, A., i Solà, M. (2003). Relations among several nuclear and electronic density functional reactivity indexes. Journal of Chemical Physics, 119 (18), 9393-9400. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.1615763
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3241
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1615763
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2003, vol. 119, núm. 18, p. 9393-9400
Drets: Tots els drets reservats
Matèria: Dinàmica molecular
Electrons
Funcional de densitat, Teoria del
Funcions
Fukui, Funcions de
Reaccions químiques
Chemical reactions
Fukui functions
Density functionals
Functions
Molecular dynamics
Títol: Relations among several nuclear and electronic density functional reactivity indexes
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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