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Title: The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X{sup 2}B{sub 1}
Authors:
;  [1] ; ;  [2] ;  [3] ;  [4] ;  [4] ;  [5] ;  [6] ;  [5] ;  [7]
  1. School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom)
  2. ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark)
  3. CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste (Italy)
  4. CNR-IOM Laboratorio TASC, Trieste (Italy)
  5. (Italy)
  6. National Research Council ICCOM-CNR, UOS di Pisa, Via G. Moruzzi 1, I-56124 Pisa (Italy)
  7. Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa (Italy)
Publication Date:
OSTI Identifier:
22415605
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; ASYMMETRY; CALCULATION METHODS; CONFIGURATION INTERACTION; DISSOCIATION; ELECTRON SPECTRA; ELECTRONS; FRANCK-CONDON PRINCIPLE; INTERNAL CONVERSION; LABELLING; PHOTOELECTRON SPECTROSCOPY; PHOTOIONIZATION; SYNCHROTRON RADIATION; VALENCE