Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?


Autoria(s): Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Solà i Puig, Miquel
Data(s)

2002

Resumo

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

Formato

application/pdf

Identificador

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

0021-9606 (versió paper)

1089-7690 (versió electrònica)

http://hdl.handle.net/10256/3235

http://dx.doi.org/10.1063/1.1517990

Idioma(s)

eng

Publicador

American Institute of Physics

Relação

Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1517990

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

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Palavras-Chave #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)
Tipo

info:eu-repo/semantics/article