A Direct Simulation of Adiabatic Charge Transfer Through Bridged Organic Molecules
A Direct Simulation of Adiabatic Charge Transfer Through Bridged Organic Molecules
复制标题
通过桥接有机分子绝热电荷转移的直接模拟
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
T. Steinbrecher
中科院分区：
文献类型：
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作者：
Thorsten Koslowski;T. Steinbrecher
摘要用直接分子动力学模拟方法研究桥联三芳胺阳离子的绝热电荷转移动力学，包括经典自由度和量子力学自由度。在一个简单但化学特定的模型中，量子力学子系统由紧束缚哈密顿量描述，该哈密顿量耦合到经典力场。从量子部分的布居分析中，可以很容易地提取电荷转移速率，包括记忆效应的影响。相关热力学势能的直接计算建立了与分析速率概念的密切联系。将理论数据与实验数据进行了比较，并讨论了我们方法的局限性和可能的扩展。
Abstract We approach the dynamics of adiabatic charge transfer through bridged triarylamine cations by a direct molecular dynamics simulation involving classical and quantum mechanical degrees of freedom. Within a simple yet chemically specific model, the quantum mechanical subsystem is described by a tight-binding Hamiltonian, which is coupled to a classical force field. From a population analysis of the quantum part, the charge transfer rate can be readily extracted, including the influence of memory effects. The direct computation of the associated thermodynamic potential establishes a close link to analytical rate concepts. The theoretical data are compared to experiments, and the limits and possible extensions of our approach are discussed.
影响因子：
4.4
作者：
Mühlbacher, L;Ankerhold, J;Escher, C
通讯作者：
Escher, C