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化学学报
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化学学报 ›› 1992, Vol. 50 ›› Issue (5): 439-443. 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 I: 理论背景与方法

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 I: Theoretical background and method

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

  • Published:1992-05-15

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光电转换过程中起主导作用的分子间电子转移可视为电子在分子间势垒穿透的过程。我们在从头算SCF-MO波函数基础上将静电势方法用于确定分子间的势垒, 并由此出发从理论上得到了各种动力学参数如电子穿透几率和弛豫时间等。文中给出了详细的数学公式和理论模型。

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

Intermol. electron transfer, which plays a key role in photoelec. conversion processes, is considered as an electronic intermol. barrier penetration process. An electrostatic potential approach scheme is developed to determine basic characteristics of intermol. barrier on the basis of SCF-MO wave functions. Various kinetic parameters such as electronic penetration probability and relaxation time of penetration can be predicted by the theor. calculation followed. Math. formulas and theor. models are presented in detail.-

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

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