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Palmer MH, Coreno M, de Simone M, et al. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. J Chem Phys. 2017;146(8):084302doi: 10.1063/1.4975672.
Palmer, M. H., Coreno, M., de Simone, M., Hoffmann, S. V., Jones, N. C., Grazioli, C., Peterson, K. A., Baiardi, A., Zhang, T., & Biczysko, M. (2017). A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. The Journal of chemical physics, 146(8), 084302. https://doi.org/10.1063/1.4975672
Palmer, Michael H, et al. "A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene." The Journal of chemical physics vol. 146,8 (2017): 084302. doi: https://doi.org/10.1063/1.4975672
Palmer MH, Coreno M, de Simone M, Hoffmann SV, Jones NC, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. J Chem Phys. 2017 Feb 28;146(8):084302. doi: 10.1063/1.4975672. PMID: 28249445.
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J Chem Phys. 2017 Feb 28;146(8):084302. doi: 10.1063/1.4975672.

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

The Journal of chemical physics

Michael H Palmer, Marcello Coreno, Monica de Simone, Søren Vrønning Hoffmann, Nykola C Jones, Cesare Grazioli, Kirk A Peterson, Alberto Baiardi, Teng Zhang, Malgorzata Biczysko

Affiliations

  1. School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland, United Kingdom.
  2. CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste, Italy.
  3. CNR-IOM Laboratorio TASC, Trieste, Italy.
  4. ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.
  5. Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA.
  6. Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa, Italy.
  7. Department of Physics and Astronomy, University of Uppsala, Uppsala, Sweden.
  8. International Centre for Quantum and Molecular Structures, College of Sciences, Shanghai University, 99 Shangda Road, Shanghai 200444, China.

PMID: 28249445 DOI: 10.1063/1.4975672

Abstract

A new synchrotron radiation photoelectron spectral (PES) study of iodopentafluorobenzene, together with a theoretical analysis of the spectrum, where Franck-Condon factors are discussed, gives detailed insight into the ionization processes, and this exposes the need for a reinvestigation of the vacuum ultraviolet spectral (VUV) assignments. We have calculated adiabatic ionization energies (AIEs) for several ionic states, using the equation-of-motion coupled cluster method for ionic states combined with multi-configuration self-consistent field calculation study. The AIE sequence is: X

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