MONTE-CARLO SIMULATION STUDY ON ENERGY-GAP DEPENDENCE OF ELECTRON-TRANSFER REACTIONS IN POLAR SOLUTION - EFFECT OF ELECTRONIC POLARIZABILITY OF SOLVENT

被引:17
作者
ENOMOTO, Y
KAKITANI, T
YOSHIMORI, A
HATANO, Y
机构
[1] NAGOYA UNIV,FAC SCI,DEPT PHYS,CHIKUSA KU,NAGOYA 46401,JAPAN
[2] CHUKYO UNIV,FAC LIBERAL ARTS,SYOWA KU,NAGOYA 466,JAPAN
关键词
D O I
10.1016/0009-2614(91)90193-D
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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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页码:366 / 371
页数:6
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