Ítem
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Torrent Sucarrat, Miquel
Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel |
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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 | |
| http://hdl.handle.net/2072/101692 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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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) |
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| Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? | |
| info:eu-repo/semantics/article | |
| Recercat |
