Title:
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Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
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Author:
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Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Solà i Puig, Miquel
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Abstract:
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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 |
Publication date:
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2011-02-15 |
Subject(s):
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-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) |
Rights:
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Tots els drets reservats |
Document type:
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Article |
Published by:
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American Institute of Physics
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