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Monte Carlo simulation study on energy-gap dependence of electron-transfer reactions in polar solution: Effect of electronic polarizability of solvent

✍ Scribed by Yoshitaka Enomoto; Toshiaki Kakitani; Akira Yoshimori; Yasuyo Hatano

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 444 KB
Volume: 186
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90193-d

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✦ Synopsis

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 dependence of the charge-separation rate is brought about by the electronic polarizability. It was also found that the inverted region of the charge-recombination reaction shifts considerably to the smaller energy gap from that of the charge-separation reaction, due to the non-linearity of solvent polarization.

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