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首页> 外文期刊>Journal of photochemistry and photobiology, C. Photochemistry reviews >Computational methods for electron-transfer systems
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Computational methods for electron-transfer systems

机译：电子传输系统的计算方法

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Electron-transfer processes, and especially light-induced electron-transfer reactions, play an extremely important role in natural and artificial energy transduction. Following many decades of intensive theoretical and experimental study, it is now opportune to explore electron-transfer processes by way of modern computational chemistry. In essence, this requires the meaningful calculation of those thermodynamic parameters that combine to control the rate of electron-transfer between remote donor and acceptor species. The most important parameters are the nuclear and solvent re-organisation energies, the electronic coupling matrix element, the change in Gibbs free-energy and the activation energy change accompanying electron-transfer. Clearly, the surrounding environment has to be taken into account. Restricting attention to intramolecular electron-transfer in tripartite supermolecules of general type donor-bridge-acceptor (D-B-A), it is possible to compute each of the required thermodynamic properties from first principles. We examine here the most common quantum chemical approaches for estimation of each term and show that it is possible to arrive at a realistic estimate of the overall rate of electron-transfer. Attention is focused on readily accessible computational methodology.
机译：电子转移过程，尤其是光诱导的电子转移反应，在自然和人工能量转换中起着极其重要的作用。经过数十年的深入理论和实验研究，现在有机会通过现代计算化学探索电子转移过程。从本质上讲，这需要对那些热力学参数进行有意义的计算，以组合起来控制远程供体和受体之间的电子转移速率。最重要的参数是核和溶剂的重组能，电子耦合基质元素，吉布斯自由能的变化以及伴随电子转移的活化能的变化。显然，必须考虑周围的环境。限制了对一般类型供体桥受体（D-B-A）的三方超分子中分子内电子转移的关注，可以从第一原理计算出每个所需的热力学性质。我们在这里检查最常用的量子化学方法来估算每个项，并表明有可能对整个电子传输速率进行实际估算。注意集中在易于使用的计算方法上。

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