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Zero kinetic energy photoelectron spectroscopy of triphenylene

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https://ir.library.oregonstate.edu/concern/articles/qv33rz53s

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  • We report vibrational information of both the first electronically excited state and the ground cationic state of jet-cooled triphenylene via the techniques of resonantly enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. The first excited electronic state S₁ of the neutral molecule is of A₁' symmetry and is therefore electric dipole forbidden in the D₃ₕ group. Consequently, there are no observable Franck-Condon allowed totally symmetric a₁' vibrational bands in the REMPI spectrum. All observed vibrational transitions are due to Herzberg-Teller vibronic coupling to the E' third electronically excited state S₃. The assignment of all vibrational bands as e' symmetry is based on comparisons with calculations using the time dependent density functional theory and spectroscopic simulations. When an electron is eliminated, the molecular frame undergoes Jahn-Teller distortion, lowering the point group to C₂ᵥ and resulting in two nearly degenerate electronic states of A₂ and B₁ symmetry. Here we follow a crude treatment by assuming that all e' vibrational modes resolve into b₂ and a₁ modes in the C₂ᵥ molecular frame. Some observed ZEKE transitions are tentatively assigned, and the adiabatic ionization threshold is determined to be 63 365 ± 7 cm⁻¹. The observed ZEKE spectra contain a consistent pattern, with a cluster of transitions centered near the same vibrational level of the cation as that of the intermediate state, roughly consistent with the propensity rule. However, complete assignment of the detailed vibrational structure due to Jahn-Teller coupling requires much more extensive calculations, which will be performed in the future.
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  • Harthcock, C., Zhang, J., & Kong, W. (2014). Zero kinetic energy photoelectron spectroscopy of triphenylene. Journal of Chemical Physics, 140(24), 244308. doi:10.1063/1.4884905
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  • 140
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  • 24
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  • This is the publisher’s final pdf. The published article is copyrighted by the American Institute of Physics Publishing.
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  • The National Aeronautics and Space Administration under Award No. NNX09AC03G.
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