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The effect of anharmonic intramolecular quantum modes on free energy relationships for electron transfer reactions

✍ Scribed by Niels Chr. Søndergaard; Jens Ulstrup; Joshua Jortner


Book ID
108430510
Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
411 KB
Volume
17
Category
Article
ISSN
0301-0104

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A Monte Carlo simulation of free energy
✍ Angels González-Lafont; José M. Lluch; Antonio Oliva; Juan Bertrán 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 555 KB

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