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Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Solà i Puig, Miquel
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
15-02-2011
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)
Tots els drets reservats
Artículo
American Institute of Physics
         

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