Theoretical study on excited-state dynamics with plural factors

2016 Fiscal Year Final Research Report

• Project/Area Number: 26288001
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: Taketsugu Tetsuya 北海道大学, 理学(系)研究科(研究院), 教授 (90280932)
• Co-Investigator(Kenkyū-buntansha): 前田 理 北海道大学, 理学(系)研究科(研究院), 准教授 (60584836)
• Co-Investigator(Renkei-kenkyūsha): NAKAYAMA Akira 北海道大学, 触媒科学研究所, 准教授 (10422007)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 光異性化反応 / 光励起緩和 / 励起ダイナミクス / スピン反転時間依存密度汎関数法 / スチルベン

Outline of Final Research Achievements

For excited-reaction dynamics including nonadiabatic region, the spin-flip TDDFT is introduced with a tracking method to perform the first principles dynamics simulation. In collaboration with laser spectroscopic experiments, the reaction mechanism and dynamics of the photo-isomerization reaction of stilbene and its derivatives, as well as the excited state dynamics of 1,2-butadiene, are elucidated. The reaction quantum yield, the lifetime in the excited state, and molecular motion after deactivation are all well explained through the present theoretical simulations.

Free Research Field

理論化学