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Microscopic examination of free-energy relationships for electron transfer in polar solvents

✍ Scribed by Hwang, Jenn Kang; Warshel, Arieh

Book ID
121215074
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
716 KB
Volume
109
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES

Monte Carlo simulation of the diabatic f
Monte Carlo simulation of the diabatic free energy curves for a dissociative electron transfer reaction in a polar solvent
✍ Victor PΓ©rez; JosΓ© M. Lluch; Juan BertrΓ‘n πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 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.

Electron transfer reactions in solvent m
Electron transfer reactions in solvent mixtures: the excess component of solvent reorganization free energy
✍ M. Morillo; C. Denk; P. PΓ©rez; M. LΓ³pez; A. SΓ‘nchez; R. Prado; F. SΓ‘nchez πŸ“‚ Article πŸ“… 2000 πŸ› Elsevier Science 🌐 English βš– 215 KB

In this paper, experimental and simulation results corresponding to studies of electron transfer processes in solvent mixtures are presented. The methodology is presented to obtain the relevant parameters controlling the elementary electron transfer step, namely, the reorganization free energy, u, a