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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。
The intermolecular electron transfer that plays a leading role in the photoelectric conversion process can be regarded as the process of electron penetration through the intermolecular barrier. Based on the ab initio calculation of SCF-MO wave function, we use the electrostatic potential method to determine the potential barrier between molecules. From this, we theoretically obtain various kinetic parameters such as the probability of electron penetration and the relaxation time. The paper gives detailed mathematical formulas and theoretical models.