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X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation

Author

Listed:
  • Valeriu Scutelnic

    (University of California)

  • Shota Tsuru

    (Technical University of Denmark
    Ruhr-Universität)

  • Mátyás Pápai

    (Technical University of Denmark
    Wigner Research Centre for Physics)

  • Zheyue Yang

    (University of California)

  • Michael Epshtein

    (University of California
    Lawrence Berkeley National Laboratory)

  • Tian Xue

    (University of California)

  • Eric Haugen

    (University of California
    Lawrence Berkeley National Laboratory)

  • Yuki Kobayashi

    (University of California
    SLAC National Accelerator Laboratory)

  • Anna I. Krylov

    (University of Southern California)

  • Klaus B. Møller

    (Technical University of Denmark)

  • Sonia Coriani

    (Technical University of Denmark)

  • Stephen R. Leone

    (University of California
    Lawrence Berkeley National Laboratory
    University of California)

Abstract

Electronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized 1B2u (ππ*) (S2) and 1B3u (nπ*) (S1) states, the participation of the optically dark 1Au (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations. Despite 1Au (nπ*) and 1B3u (nπ*) states having similar energies at relaxed geometry, their X-ray absorption spectra differ largely in transition energy and oscillator strength. The 1Au (nπ*) state is populated in 200 ± 50 femtoseconds after electronic excitation and plays a key role in the relaxation of pyrazine to the ground state.

Suggested Citation

  • Valeriu Scutelnic & Shota Tsuru & Mátyás Pápai & Zheyue Yang & Michael Epshtein & Tian Xue & Eric Haugen & Yuki Kobayashi & Anna I. Krylov & Klaus B. Møller & Sonia Coriani & Stephen R. Leone, 2021. "X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation," Nature Communications, Nature, vol. 12(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25045-0
    DOI: 10.1038/s41467-021-25045-0
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