Energy and chemical force profiles from the Marcus equation

Jorge Martínez, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículo

44 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 originalInglés
Páginas (desde-hasta)132-139
Número de páginas8
PublicaciónChemical Physics Letters
Volumen392
N.º1-3
DOI
EstadoPublicada - 1 jul 2004

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Energy and chemical force profiles from the Marcus equation'. En conjunto forman una huella única.

  • Citar esto