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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	2002
dc.date.accessioned	2011-02-15T16:27:51Z
dc.date.available	2011-02-15T16:27:51Z
dc.date.issued	2011-02-15T16:27:51Z
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.citation	0021-9606 (versió paper)
dc.identifier.citation	1089-7690 (versió electrònica)
dc.identifier.uri	http://hdl.handle.net/10256/3235
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	American Institute of Physics
dc.relation	http://dx.doi.org/10.1063/1.1517990
dc.relation	© Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570
dc.relation	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.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

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