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Updated: Aug 18, 2026

Molecular Beam Mass Spectrometry With Tunable Vacuum Ultraviolet (VUV) Synchrotron Radiation
Published on: October 30, 2012
Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of hexafluorobenzene: the Jahn-Teller effect and
1National Creative Research Initiative Center for Control of Reaction Dynamics and School of Chemistry, Seoul National University, Seoul 151-742, Korea.
Abstract:
One-photon mass-analyzed threshold ionization (MATI) spectrum of hexafluorobenzene was obtained by using vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The ionization energy of hexafluorobenzene determined from the position of the 0-0 band was 9.9108+/-0.0006 eV. To aid the spectral analysis, the Jahn-Teller coupling parameters for four e(2g) modes of C(6)F(6) (+) in the ground electronic state were calculated from the topographical data of the potential energy surface obtained at the density functional theory (DFT) level. These were used in the initial calculation of the energies of the Jahn-Teller states and upgraded through the multimode fit to the experimental data. Excellent agreement between the experimental and calculated frequencies was achieved. The vibrations which are not linear Jahn-Teller active were observed and could be assigned by referring to the frequencies obtained at the DFT level.
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