Relations among several nuclear and electronic density functional reactivity indexes


Autoria(s): Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Toro-Labbé, Alejandro; Solà i Puig, Miquel
Data(s)

15/02/2011

Resumo

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

Identificador

http://hdl.handle.net/10256/3241

Idioma(s)

eng

Publicador

American Institute of Physics

Direitos

Tots els drets reservats

Palavras-Chave #Dinàmica molecular #Electrons #Funcional de densitat, Teoria del #Funcions #Fukui, Funcions de #Reaccions químiques #Chemical reactions #Fukui functions #Density functionals #Functions #Molecular dynamics
Tipo

info:eu-repo/semantics/article