A free energy barrier ΔF≠ = 174.2 kJ/mol for the self‐exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high free energy barrier of activation, the free energy curve behaves parabolically versus the reaction coordinate, which justifies the quadratic expression for the activation free energy done by Marcus. Copyright © 1991 John Wiley & Sons, Inc.
|Journal||Journal of Computational Chemistry|
|Publication status||Published - 1 Jan 1991|