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A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe + and Fe 2+ in water
Author(s) -
GonzálezLafont Angels,
Lluch José M.,
Oliva Antonio,
Bertrán Juan
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540121002
Subject(s) - monte carlo method , electron transfer , free energy perturbation , activation energy , chemistry , electron , marcus theory , free electron model , perturbation theory (quantum mechanics) , thermodynamics , atomic physics , physics , molecular dynamics , computational chemistry , kinetics , reaction rate constant , quantum mechanics , mathematics , statistics
A free energy barrier Δ F ≠ = 174.2 kJ/mol for the self‐exchange electron transfer reaction model Fe + /Fe 2+ 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.