Energy and chemical force profiles from the Marcus equation

Martinez, J.; Toro-Labbe, A

Abstract

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. © 2004 Elsevier B.V. All rights reserved.

Más información

Título según WOS: Energy and chemical force profiles from the Marcus equation
Título según SCOPUS: Energy and chemical force profiles from the Marcus equation
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 392
Número: 01-mar
Editorial: Elsevier
Fecha de publicación: 2004
Página de inicio: 132
Página final: 139
Idioma: English
DOI:

10.1016/j.cplett.2004.05.034

Notas: ISI, SCOPUS