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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibronic Coupling and Excitation Transfer in Hydrogen-Bonded Molecular Dimers: A Quantum Dynamical Analysis
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Vibronic Coupling and Excitation Transfer in Hydrogen-Bonded Molecular Dimers: A Quantum Dynamical Analysis

机译：氢键分子二聚体中的振动偶联和激发转移：量子动态分析

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A brief pedagogic rederivation is given of basic exciton coupling theory, taking the nuclear coordinates to be fixed. This is then extended to take variations of these coordinates into account by adopting suitable multimode coupling models and extracting the transfer of excitation energy from the populations of the locally excited states. The dynamical problem thus defined is solved numerically in a fully quantal manner. Two doubly hydrogen bonded dimers of (hetero)aromatic systems are selected as representative cases whose electronic excitation spectra have been analyzed previously based on ab initio data, and good agreement with experiment has been found. The numerical calculations of the electronic populations reveal a complex time dependence of the excitation transfer that is far from being oscillatory or exponential. For localized excitation, the short-time behavior can be understood in terms of the quenched excitonic energy splitting, while for delocalized excitation a complex time dependence with rapidly changing features results. Some of these can be interpreted in terms of the vibronic structure of the excitation spectra. The importance of the quenched excitonic splitting for the short-time behavior of the excitation energy transfer is emphasized.
机译：给出了基本激子耦合理论的简要教学重新激活，以固定核坐标。然后扩展这一点以通过采用合适的多模耦合模型来考虑这些坐标的变化，并从局部激发态的群体中提取激发能量的转移。如此定义的动态问题以完全量子的方式在数值上进行解决。选择两个（异质）芳族系统的双倍氢键二聚体作为先前基于AB Initio数据进行分析的电子激发谱的代表性案例，并发现了与实验的良好协议。电子群体的数值计算揭示了远离振荡或指数的激励转移的复杂时间依赖性。对于局部激发，就淬火的激发能量分裂可以理解短时间行为，而用于将分层激励激发具有快速改变特征的复杂时间依赖性。其中一些可以在激发光谱的振动结构方面解释。强调了激发能量转移短时行为的淬火激发性分裂的重要性。

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