Ultrafast photodynamics of furan

Takao Fuji, Yoshi Ichi Suzuki, Takuya Horio, Toshinori Suzuki, Roland Mitrić, Ute Werner, Vlasta Bonačić-Koutecký

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54 Citations (Scopus)

Abstract

Ultrafast photodynamics of furan has been studied by time-resolved photoelectron imaging (TRPEI) spectroscopy with an unprecedented time resolution of 22 fs. The simulation of the time-dependent photoelectron kinetic energy distribution (PKED) has been performed with ab initio nonadiabatic dynamics on the fly in the frame of time-dependent density functional theory. Based on the agreement between experimental and theoretical time-dependent photoelectron signal intensity as well as on PKED, precise time scales of ultrafast internal conversion from S2 over S1 to the ground state S 0 of furan have been revealed for the first time. Upon initial excitation of the S2 state which has -* character, a nonadiabatic transition to the S1 state occurs within 10 fs. Subsequent dynamics invokes the excitation of the C-O stretching and C-O-C out of plane vibrations which lead to the internal conversion to the ground state after 60 fs. Thus, we demonstrate that the TRPEI combined with high level nonadiabatic dynamics calculations provide fundamental insight into ultrafast photodynamics of chemically and biologically relevant chromophores.

Original languageEnglish
Article number234303
JournalJournal of Chemical Physics
Volume133
Issue number23
DOIs
Publication statusPublished - Dec 21 2010
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Fuji, T., Suzuki, Y. I., Horio, T., Suzuki, T., Mitrić, R., Werner, U., & Bonačić-Koutecký, V. (2010). Ultrafast photodynamics of furan. Journal of Chemical Physics, 133(23), [234303]. https://doi.org/10.1063/1.3518441