Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polariz...

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Detalles Bibliográficos
Autores: Torrent Sucarrat, Miquel, Luis Luis, Josep Maria, Duran i Portas, Miquel, Solà i Puig, Miquel
Tipo de recurso: artículo
Fecha de publicación:2002
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:10256/3235
Acceso en línea:http://hdl.handle.net/10256/3235
Access Level:acceso abierto
Palabra clave:Aproximació, Teoria de l'
Benzè -- Estructura
Dinàmica molecular
Estructura electrònica
Estructura molecular
Funcional de densitat, Teoria del
Matrius (Matemàtica)
Polarització (Física nuclear)
Reaccions químiques
Approximation theory
Benzene -- Structure
Chemical reactions
Density functionals
Electronic structure
Matrices
Molecular dynamics
Molecular structure
Polarization (Nuclear physics)
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spelling Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?Torrent Sucarrat, MiquelLuis Luis, Josep MariaDuran i Portas, MiquelSolà i Puig, MiquelAproximació, Teoria de l'Benzè -- EstructuraDinàmica molecularEstructura electrònicaEstructura molecularFuncional de densitat, Teoria delMatrius (Matemàtica)Polarització (Física nuclear)Reaccions químiquesApproximation theoryBenzene -- StructureChemical reactionsDensity functionalsElectronic structureMatricesMolecular dynamicsMolecular structurePolarization (Nuclear physics)An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introducedAmerican Institute of Physics2002info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10256/3235http://hdl.handle.net/10256/3235© Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570Articles publicats (D-Q)reponame: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/10.1063/1.1517990info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/32352026-05-29T05:05:01Z
dc.title.none.fl_str_mv Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
title Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
spellingShingle Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
Torrent Sucarrat, Miquel
Aproximació, Teoria de l'
Benzè -- Estructura
Dinàmica molecular
Estructura electrònica
Estructura molecular
Funcional de densitat, Teoria del
Matrius (Matemàtica)
Polarització (Física nuclear)
Reaccions químiques
Approximation theory
Benzene -- Structure
Chemical reactions
Density functionals
Electronic structure
Matrices
Molecular dynamics
Molecular structure
Polarization (Nuclear physics)
title_short Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
title_full Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
title_fullStr Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
title_full_unstemmed Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
title_sort Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
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 Aproximació, Teoria de l'
Benzè -- Estructura
Dinàmica molecular
Estructura electrònica
Estructura molecular
Funcional de densitat, Teoria del
Matrius (Matemàtica)
Polarització (Física nuclear)
Reaccions químiques
Approximation theory
Benzene -- Structure
Chemical reactions
Density functionals
Electronic structure
Matrices
Molecular dynamics
Molecular structure
Polarization (Nuclear physics)
topic Aproximació, Teoria de l'
Benzè -- Estructura
Dinàmica molecular
Estructura electrònica
Estructura molecular
Funcional de densitat, Teoria del
Matrius (Matemàtica)
Polarització (Física nuclear)
Reaccions químiques
Approximation theory
Benzene -- Structure
Chemical reactions
Density functionals
Electronic structure
Matrices
Molecular dynamics
Molecular structure
Polarization (Nuclear physics)
description An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduced
publishDate 2002
dc.date.none.fl_str_mv 2002
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3235
http://hdl.handle.net/10256/3235
url http://hdl.handle.net/10256/3235
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.1517990
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
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 application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570
Articles publicats (D-Q)
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 15,81155

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