{ "dc.contributor.author": "Torrent Sucarrat, Miquel" , "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.date.accessioned": "2011-02-10T08:36:00Z" , "dc.date.available": "2010-12-14T12:56:10Z" , "dc.date.available": "2011-02-10T08:36:00Z" , "dc.date.issued": "2002" , "dc.identifier.citation": "Torrent-Sucarrat, M., Luis, J.M., Duran, M. i Solà, M. (2002). Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?. Journal of Chemical Physics, 117 (23), 10561-10570. Recuperat 10 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.1517990" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3235" , "dc.description.abstract": "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" , "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/10.1063/1.1517990" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Aproximació, Teoria de l'" , "dc.subject": "Benzè -- Estructura" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Estructura electrònica" , "dc.subject": "Estructura molecular" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Matrius (Matemàtica)" , "dc.subject": "Polarització (Física nuclear)" , "dc.subject": "Reaccions químiques" , "dc.subject": "Approximation theory" , "dc.subject": "Benzene -- Structure" , "dc.subject": "Chemical reactions" , "dc.subject": "Density functionals" , "dc.subject": "Electronic structure" , "dc.subject": "Matrices" , "dc.subject": "Molecular dynamics" , "dc.subject": "Molecular structure" , "dc.subject": "Polarization (Nuclear physics)" , "dc.title": "Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1517990" }