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
Monte Carlo simulation study on solvation energy of polar solutions
โ Scribed by Minoru Saito; Toshiaki Kakitani
- Book ID
- 107734962
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 420 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0009-2614
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Computer slmulstmns of soluuons m a &polar hard-sphcrc solvent of lhrce molcculcs hwmg the same gcomctmzd propcrlics but whose clcctrosblrc cbractertsttcs arc rcspccllvcly a pure dlpolc. a pure quadrupolc, and a $ct of four porn1 charges wlncl~ WCS rise to a tnulltpobr cxpsnsion, hvc been pcrformcd.
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