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
Computer simulation of electron transfer reactions between two molecular species in solvents of various polarity
β Scribed by Maria Hilczer; M. Tachiya
- Book ID
- 104304093
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 362 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0167-7322
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β¦ Synopsis
Relation between fluorescence quenching via electron transfer (ET) and an exciplex formation for aromatic photoexcited acceptor -donor systems in solvents of different polarity at room temperature has been considered. Analysis was performed basis of potentials of mean force (PMF) for the ion pairs (IP) that arise due to charge separation. A distance dependence of the rate constants of the IP geminate recombination and dissociation in polar solvents has been discussed.
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.