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Relations among several nuclear and electronic density functional reactivity indexes
Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Toro-Labbé, Alejandro; Solà i Puig, Miquel
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
2011-02-15
Dinàmica molecular
Electrons
Funcional de densitat, Teoria del
Funcions
Fukui, Funcions de
Reaccions químiques
Chemical reactions
Fukui functions
Density functionals
Functions
Molecular dynamics
Tots els drets reservats
Article
American Institute of Physics
         

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