Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements
Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements
复制标题
DOI：
10.1016/0009-2614(95)01310-5
复制
发表时间：
1996-01-26
影响因子：
2.8
通讯作者：
Newton, MD
中科院分区：
文献类型：
--
作者：
Cave, RJ;Newton, MD
介绍了一种计算电子转移过程中电子耦合矩阵元的新方法，并给出了几个系统的计算结果。该方法可应用于基态和激发态系统，也可用于多个态强相互作用的情况。在所选择的凝视集合中，它是一种非微扰处理，并且可以使用仅根据绝热状态获得的量来实现。简要介绍了基于量子化学计算的几种应用。最后，由于绝热状态的量是该方法的唯一输入，它也可以用纯实验数据来估计电子转移矩阵元。
A new method for the calculation of the electronic coupling matrix element for electron transfer processes is introduced and results for several systems are presented. The method can be applied to ground and excited state systems and can be used in cases where several states interact strongly. Within the set of stares chosen it is a non-perturbative treatment, and can be implemented using quantities obtained solely in terms of the adiabatic states. Several applications based on quantum chemical calculations are briefly presented. Finally, since quantities for adiabatic states are the only input to the method, it can also be used with purely experimental data to estimate electron transfer matrix elements.