Nov, 1991
MONTE-CARLO SIMULATION STUDY ON ENERGY-GAP DEPENDENCE OF ELECTRON-TRANSFER REACTIONS IN POLAR SOLUTION - EFFECT OF ELECTRONIC POLARIZABILITY OF SOLVENT
CHEMICAL PHYSICS LETTERS
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- ,
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- Volume
- 186
- Number
- 4-5
- First page
- 366
- Last page
- 371
- Language
- English
- Publishing type
- Research paper (scientific journal)
- Publisher
- ELSEVIER SCIENCE BV
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.
- Link information
- ID information
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- ISSN : 0009-2614
- Web of Science ID : WOS:A1991GR25600008