A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water

Angels González‐Lafont; José M. Lluch; Antonio Oliva; Juan Bertrán

doi:10.1002/jcc.540121002

A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe⁺ and Fe²⁺ in water

Angels González‐Lafont, José M. Lluch, Antonio Oliva, Juan Bertrán

Research output: Contribution to journal › Article › Research › peer-review

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Abstract

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.

Original language	English
Pages (from-to)	1165-1171
Journal	Journal of Computational Chemistry
Volume	12
Issue number	10
DOIs	https://doi.org/10.1002/jcc.540121002
Publication status	Published - 1 Jan 1991

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title = "A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water",

abstract = "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 {\textcopyright} 1991 John Wiley & Sons, Inc.",

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AU - Bertrán, Juan

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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.

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A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water

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A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe⁺ and Fe²⁺ in water