TY - JOUR
T1 - A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water
AU - González‐Lafont, Angels
AU - Lluch, José M.
AU - Oliva, Antonio
AU - Bertrán, Juan
PY - 1991/1/1
Y1 - 1991/1/1
N2 - 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.
AB - 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.
U2 - 10.1002/jcc.540121002
DO - 10.1002/jcc.540121002
M3 - Article
VL - 12
SP - 1165
EP - 1171
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 10
ER -