✦ LIBER ✦

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

✍ Scribed by Angels González-Lafont; José M. Lluch; Antonio Oliva; Juan Bertrán

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 555 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540121002

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✦ Synopsis

A free energy barrier AF+ = 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.

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✍ Victor Pérez; José M. Lluch; Juan Bertrán 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 839 KB

In the present work we have carried out a Monte Carlo simulation of a dissociative electron transfer reaction in a polar solvent. In particular, we have chosen as a very simple model the electrochemical reduction of hydrogen fluoride to give a hydrogen atom and a fluoride anion in a dipolar solvent.