We conducted Monte Carlo simulations of polar solutions by explicitly treating the effect of electronic polarizability of solvent molecules. Based on these data, we calculated the energy-gap dependence of electron-transfer rates. It was found that a considerable asymmetry of the energy-gap dependenc
The Monte Carlo simulation of energy transfer processes in thermal unimolecular reactions. III. The simulation of pressure dependent behaviour
β Scribed by P.V. Sellers; A.J. Stace
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 797 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
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.
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