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

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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.