Competition between the nonadiabatic electronic state-mixing and the Herzberg-Teller vibronic effects in fluorescence process of tetraoxa[8]circulene

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3 Citations (Scopus)

Abstract

The effect of the nonadiabatic electronic state-mixing between the S1 and S2 states in tetraoxa[8]circulene is investigated computationally. The calculations show that the nonadiabatic electronic state-mixing effect on the fluorescence of tetraoxa[8]circulene is one million times weaker than the Herzberg-Teller vibronic effect. Analysis of the promotive modes of the S0 → S1 and S1 → S0 transitions shows that they are same for both absorption and emission. Also, the Duschinsky effect is found to be very weak for the S0 → S1 and S1 → S0 transitions. The Jahn–Teller symmetry breaking of the S2 state leads to an energy splitting of ~1500 cm−1 between the two components of the S2 state.

Original languageEnglish
Article number136914
JournalChemical Physics Letters
Volume738
DOIs
Publication statusPublished - Jan 2020

Keywords

  • Herzberg-Teller vibronic effect
  • Hetero[8]circulenes
  • Jahn–Teller effect
  • Nonadiabatic electronic state—mixing effect
  • Tetraoxa[8]circulene
  • Vibronic spectra

ASJC Scopus subject areas

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

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