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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 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

© Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570

American Institute of Physics

Author: Torrent Sucarrat, Miquel
Luis Luis, Josep Maria
Duran i Portas, Miquel
Solà i Puig, Miquel
Date: 2002
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
Format: application/pdf
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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3235
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1517990
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2002, vol. 117, núm. 23, p. 10561-10570
Rights: Tots els drets reservats
Subject: 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: Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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