Energy and chemical force profiles from the Marcus equation

Jorge Martínez, Alejandro Toro-Labbé

Resultado de la investigación: Article

43 Citas (Scopus)

Resumen

Energy and force profiles of chemical reactions can be obtained from the Marcus equation (ME) interrelating the activation energy with the reaction energy and the force constants associated to reactants and products potential wells. The usefulness of chemical force profiles is that they provide relevant information on kinetic and thermodynamic aspects of chemical reactions. The work produced through integration of the chemical force profile leads to equilibrium information out of data associated to non-equilibrium states. Energy profiles of different kind of chemical reactions ranging from internal rotation to proton transfer and atomic rearrangements are generated as illustration of this procedure.

Idioma originalEnglish
Páginas (desde-hasta)132-139
Número de páginas8
PublicaciónChemical Physics Letters
Volumen392
N.º1-3
DOI
EstadoPublished - 1 jul 2004

Huella dactilar

Chemical reactions
chemical reactions
profiles
Proton transfer
energy
Activation energy
Thermodynamics
Kinetics
activation energy
thermodynamics
protons
kinetics
products

ASJC Scopus subject areas

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

Citar esto

Martínez, Jorge ; Toro-Labbé, Alejandro. / Energy and chemical force profiles from the Marcus equation. En: Chemical Physics Letters. 2004 ; Vol. 392, N.º 1-3. pp. 132-139.
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Energy and chemical force profiles from the Marcus equation. / Martínez, Jorge; Toro-Labbé, Alejandro.

En: Chemical Physics Letters, Vol. 392, N.º 1-3, 01.07.2004, p. 132-139.

Resultado de la investigación: Article

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AB - Energy and force profiles of chemical reactions can be obtained from the Marcus equation (ME) interrelating the activation energy with the reaction energy and the force constants associated to reactants and products potential wells. The usefulness of chemical force profiles is that they provide relevant information on kinetic and thermodynamic aspects of chemical reactions. The work produced through integration of the chemical force profile leads to equilibrium information out of data associated to non-equilibrium states. Energy profiles of different kind of chemical reactions ranging from internal rotation to proton transfer and atomic rearrangements are generated as illustration of this procedure.

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