An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases

A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to e...

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Autores: Torrent Sucarrat, Miquel, Luis Luis, Josep Maria, Duran i Portas, Miquel, Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2005
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/17393
Acceso en línea:http://hdl.handle.net/10256/17393
Access Level:acceso abierto
Palabra clave:Funcional de densitat, Teoria del
Química quàntica
Density functionals
Quantum chemistry
Electrons -- Distribució
Electron distribution
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spelling An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and basesTorrent Sucarrat, MiquelLuis Luis, Josep MariaDuran i Portas, MiquelSolà i Puig, MiquelFuncional de densitat, Teoria delQuímica quànticaDensity functionalsQuantum chemistryElectrons -- DistribucióElectron distributionA simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results2005info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewed10 p.application/pdfhttp://hdl.handle.net/10256/17393http://hdl.handle.net/10256/17393© Journal of Molecular Structure-Theochem, 2005, vol. 727, núm. 1-3, p. 139-148Articles publicats (D-Q)Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel 2005 An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases Journal of Molecular Structure-Theochem 727 1-3 139 148reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2005.02.018info:eu-repo/semantics/altIdentifier/issn/0166-1280Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/173932026-05-29T05:05:01Z
dc.title.none.fl_str_mv An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
title An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
spellingShingle An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
Torrent Sucarrat, Miquel
Funcional de densitat, Teoria del
Química quàntica
Density functionals
Quantum chemistry
Electrons -- Distribució
Electron distribution
title_short An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
title_full An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
title_fullStr An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
title_full_unstemmed An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
title_sort An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
dc.creator.none.fl_str_mv Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author Torrent Sucarrat, Miquel
author_facet Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author_role author
author2 Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
author2_role author
author
author
dc.subject.none.fl_str_mv Funcional de densitat, Teoria del
Química quàntica
Density functionals
Quantum chemistry
Electrons -- Distribució
Electron distribution
topic Funcional de densitat, Teoria del
Química quàntica
Density functionals
Quantum chemistry
Electrons -- Distribució
Electron distribution
description A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results
publishDate 2005
dc.date.none.fl_str_mv 2005
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/17393
http://hdl.handle.net/10256/17393
url http://hdl.handle.net/10256/17393
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2005.02.018
info:eu-repo/semantics/altIdentifier/issn/0166-1280
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10 p.
application/pdf
dc.source.none.fl_str_mv © Journal of Molecular Structure-Theochem, 2005, vol. 727, núm. 1-3, p. 139-148
Articles publicats (D-Q)
Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel 2005 An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases Journal of Molecular Structure-Theochem 727 1-3 139 148
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,198674

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