DUGiDocsAre the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
dc.contributor.author
dc.date.accessioned
2011-02-10T08:36:00Z
dc.date.available
2010-12-14T12:56:10Z
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
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0021-9606
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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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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1517990
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© Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
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
dc.identifier.eissn
1089-7690