Ítem
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Torrent Sucarrat, Miquel
Luis Luis, Josep Maria Duran i Portas, Miquel Toro-Labbé, Alejandro Solà i Puig, Miquel |
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| 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 | |
| http://hdl.handle.net/2072/101693 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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Dinàmica molecular
Electrons Funcional de densitat, Teoria del Funcions Fukui, Funcions de Reaccions químiques Chemical reactions Fukui functions Density functionals Functions Molecular dynamics |
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| Relations among several nuclear and electronic density functional reactivity indexes | |
| info:eu-repo/semantics/article | |
| Recercat |
