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化学学报
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化学学报 ›› 1992, Vol. 50 ›› Issue (5): 456-460. 上一篇    下一篇

研究论文

静电势方法研究分子间的电子转移 II: 在光电转移模拟体系中的应用

曹轩;廖沐真;顾宪章;李林峰;吴国是   

  1. 清华大学化学系
  • 发布日期:1992-05-15

Studies on intermolecular electron transfer using electrostatic potential approach II: Application to Photoelectric conversion simulating systems

CAO XUAN;LIAO MUZHEN;GU XIANZHANG;LI LINFENG;WU GUOSHI   

  • Published:1992-05-15

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595

用从头算和静电势方法研究了光电转换模拟体系C~6H~7N+C~6H~8N^+中的分子间电荷转移。通过计算分子间的静电势分布, 确定了电子在分子间运动所需穿透势垒的特性, 对电子穿透几率及穿透弛时间等参数作了理论预测并研究了外接基团的影响。在分子间距d=0.35nm时, 穿透几率P=2.94x10^-^4, 穿透弛豫时间τ=3.4x10^-^1^0s, 在此情况下, 由模型分子组成的截面积为10x1mm^2的多层分子膜, 在光照条件下可能产生的理论光电流为0.28A。

关键词: 光电流, 模拟, 从头计算法, 势垒, 静电势, 光电变换, 电子转移, 动力学参数, 分子体系, 国家科委863高科技项目基金

Processes) An investigation of electron-transfer was made on photoelec. conversion simulating system, C6H7N + C6H8N+, by using electrostatic potential approach based on ab initio calcns. Characteristics of intermol. barriers tunnelled through by electrons, is determine according to distribution of electrostatic potential in intermol. region, which is first given using SCF-MO wave functions. Electronic penetration probability and penetration relaxation time at various intermol. sepns. are presented. Substituting groups' effect on barrier height is also discussed. Typical kinetic parameters are: penetration probability P = 2.94 ?10-4, and relaxation time t = 3.4 ?10-10 s, at an intermol. separation d = 0.35 nm. In this case, theor. allowed photoelec. current produced by one membrane of multilayer modeling mols. with an intersection of 10 ?1 mm2, would be 0.28 A.

Key words: PHOTOCURRENT, SIMULATION, AB INITIO CALCULATION, POTENTIAL BARRIER, ELECTROSTATIC POTENTIAL, PHOTOELECTRICAL CONVERSION, KINETICS PARAMETER

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