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.