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Monte Carlo simulation study of statistical limits for energy transfer in binary molecular collisions

✍ Scribed by Liu Ming; Sture Nordholm; Gunnar Nyman; Jan Davidsson


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
711 KB
Volume
211
Category
Article
ISSN
0009-2614

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Monte Carlo simulation study on reorgani
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The reorganization energy of electron-transfer reactions as a function of the distance between donor and acceptor molecules is calculated by Monte Carlo simulation. It is found that the reorganization energy of charge-separation reactions is appreciably different from that of charge-recombination re

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✍ Yoshitaka Enomoto; Toshiaki Kakitani; Akira Yoshimori; Yasuyo Hatano πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 444 KB

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

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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 Monte Carlo simulation of free energy
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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