Ultrafast photodynamics of furan

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

Research output: Contribution to journalArticle

52 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

Fingerprint

furans
Photoelectrons
photoelectrons
Kinetic energy
Ground state
internal conversion
Imaging techniques
energy distribution
kinetic energy
Chromophores
Stretching
Density functional theory
ground state
furan
Spectroscopy
chromophores
excitation
density functional theory
vibration
spectroscopy

All Science Journal Classification (ASJC) codes

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

Cite this

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

Ultrafast photodynamics of furan. / Fuji, Takao; Suzuki, Yoshi Ichi; Horio, Takuya; Suzuki, Toshinori; Mitrić, Roland; Werner, Ute; Bonačić-Koutecký, Vlasta.

In: Journal of Chemical Physics, Vol. 133, No. 23, 234303, 21.12.2010.

Research output: Contribution to journalArticle

Fuji, T, Suzuki, YI, Horio, T, Suzuki, T, Mitrić, R, Werner, U & Bonačić-Koutecký, V 2010, 'Ultrafast photodynamics of furan', Journal of Chemical Physics, vol. 133, no. 23, 234303. https://doi.org/10.1063/1.3518441
Fuji T, Suzuki YI, Horio T, Suzuki T, Mitrić R, Werner U et al. Ultrafast photodynamics of furan. Journal of Chemical Physics. 2010 Dec 21;133(23). 234303. https://doi.org/10.1063/1.3518441
Fuji, Takao ; Suzuki, Yoshi Ichi ; Horio, Takuya ; Suzuki, Toshinori ; Mitrić, Roland ; Werner, Ute ; Bonačić-Koutecký, Vlasta. / Ultrafast photodynamics of furan. In: Journal of Chemical Physics. 2010 ; Vol. 133, No. 23.
@article{34344c9605cc476c8881c186639a3f9c,
title = "Ultrafast photodynamics of furan",
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.",
author = "Takao Fuji and Suzuki, {Yoshi Ichi} and Takuya Horio and Toshinori Suzuki and Roland Mitrić and Ute Werner and Vlasta Bonačić-Kouteck{\'y}",
year = "2010",
month = "12",
day = "21",
doi = "10.1063/1.3518441",
language = "English",
volume = "133",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "23",

}

TY - JOUR

T1 - Ultrafast photodynamics of furan

AU - Fuji, Takao

AU - Suzuki, Yoshi Ichi

AU - Horio, Takuya

AU - Suzuki, Toshinori

AU - Mitrić, Roland

AU - Werner, Ute

AU - Bonačić-Koutecký, Vlasta

PY - 2010/12/21

Y1 - 2010/12/21

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=78650691608&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78650691608&partnerID=8YFLogxK

U2 - 10.1063/1.3518441

DO - 10.1063/1.3518441

M3 - Article

C2 - 21186867

AN - SCOPUS:78650691608

VL - 133

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 23

M1 - 234303

ER -