{ "dc.contributor.author": "Torrent Sucarrat, Miquel" , "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Toro-Labbé, Alejandro" , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.date.accessioned": "2011-02-10T10:57:34Z" , "dc.date.available": "2010-12-14T12:56:16Z" , "dc.date.available": "2011-02-10T10:57:34Z" , "dc.date.issued": "2003" , "dc.identifier.citation": "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" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3241" , "dc.description.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" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1615763" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2003, vol. 119, núm. 18, p. 9393-9400" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Electrons" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Funcions" , "dc.subject": "Fukui, Funcions de" , "dc.subject": "Reaccions químiques" , "dc.subject": "Chemical reactions" , "dc.subject": "Fukui functions" , "dc.subject": "Density functionals" , "dc.subject": "Functions" , "dc.subject": "Molecular dynamics" , "dc.title": "Relations among several nuclear and electronic density functional reactivity indexes" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1615763" , "dc.identifier.idgrec": "002874" }