Chemical bonding and reactivity: A local thermodynamic viewpoint

Pratim K. Chattaraj, E. Chamorro, P. Fuentealba

Resultado de la investigación: Article

43 Citas (Scopus)

Resumen

The possibility of gaining insight into chemical bonding and reactivity through various local temperatures and associated entropy densities is explored. Comparisons of these quantities with other local reactivity descriptors like the electron density, the Laplacian of the density, the Fukui function and the electron localization function are made. The water molecule has been chosen as a prototype for analyzing the above-mentioned quantities. The global entropies are also calculated for the atoms He to Ne. Most of the local quantities preserve the molecular symmetry and some are well suited for use as reactivity indices.

Idioma originalEnglish
Páginas (desde-hasta)114-121
Número de páginas8
PublicaciónChemical Physics Letters
Volumen314
N.º1-2
DOI
EstadoPublished - 26 nov 1999

Huella dactilar

Entropy
reactivity
Thermodynamics
thermodynamics
entropy
Carrier concentration
Atoms
Molecules
Electrons
Water
prototypes
symmetry
Temperature
water
atoms
molecules
electrons
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Chattaraj, Pratim K. ; Chamorro, E. ; Fuentealba, P. / Chemical bonding and reactivity : A local thermodynamic viewpoint. En: Chemical Physics Letters. 1999 ; Vol. 314, N.º 1-2. pp. 114-121.
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Chemical bonding and reactivity : A local thermodynamic viewpoint. / Chattaraj, Pratim K.; Chamorro, E.; Fuentealba, P.

En: Chemical Physics Letters, Vol. 314, N.º 1-2, 26.11.1999, p. 114-121.

Resultado de la investigación: Article

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