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American Institute of Physics, The Journal of Chemical Physics, 18(119), p. 9393

DOI: 10.1063/1.1615763

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Relations among several nuclear and electronic density functional reactivity indexes

Journal article published in 2003 by Miquel Torrent Sucarrat ORCID, Josep Maria Luis Luis ORCID, Miquel Duran i. Portas, Miquel Duran i. Portas, Alejandro Toro-Labbé ORCID, Miquel Solà i. Puig ORCID
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This paper is available in a repository.

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Abstract

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