Theoretical Study of Intra- and Intermolecular Energy Transfer and Optical Functional Processes

我们开发了一种方法来跟踪溶液中溶质分子的电子结构随时间的演变，将电子结构理论与溶剂运动相结合。并将此公式推广到溶液中激发态电子能量传递过程的研究中。揭示了溶剂化动力学和快速分子内电子能量转移之间的耦合可能在生物化学和金属配合物体系中光诱导独特功能的出现中起重要作用。本文采用分子动力学模拟方法研究离子液体的动力学性质。发现离子离子具有独特的集体动力学和独特的离子动力学。我们在室温下研究了离子离子的动力学非均质性。此外，我们还研究了空间异质性。

We have developed a procedure for tracking the time-dependent evolution of the electronic structure of a solute molecule in solution, coupling an electronic structure theory with solvent motion. Also, we have extended this prescription for studying electron energy transfer processes in the excited state in solution. It is revealed that the coupling between solvation dynamics and a fast intramolecular electron energy transfer is likely to play an important role in the emergence of photoinduced unique functionalities in biochemical and metal complex systems. We focus on the study of the dynamical properties on ionic liquids (ILs) with molecular dynamics simulation. It have been found out that ILs indicate unique collective dynamics and distinctive ionic dynamics. We have studied interesting dynamical heterogeneity in ILs at room temperature. Also, we have investigated spatial heterogeneity.