溶液中の振動バンド形は分子のおかれた微視的溶媒環境を反映しているが、この振動バンド形を決めるメカニズムについて十分には議論されていない。本研究では、アセトンの振動バンド形の溶媒依存性および温度依存性についてシミュレーションおよび実験を行い、微視的溶媒環境の動的特性について総合的に検討した。解析の際には、バンドのピーク位置、バンド幅に加え、バンド形の非対称性についても考慮した。

Though vibrational bandshapes in solution are determined by the microscopic solvnal bandshapes in solution are determined by the microscopic solvent environmentin solution are determined by the microscopic solvent environment and its dynami determined by the microscopic solvent environment and its dynamics, its mechanithe microscopic solvent environment and its dynamics, its mechanism has not been solvent environment and its dynamics, its mechanism has not been understood welnment and its dynamics, its mechanism has not been understood well. In the present work, we study the acetone molecule in solution by simulation andlation and measurement of the vibrational bandshape in different solvents and atnts and at different temperatures. Peak position, band width, and deviation froiation from the symmetrical shape are considered in the analysis.