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

Abstract

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]
  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. National Research Council ICCOM-CNR, UOS di Pisa, Via G. Moruzzi 1, I-56124 Pisa (Italy)
  6. Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa (Italy)
Publication Date:
OSTI Identifier:
22415605
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, Simone, Monica de, Grazioli, Cesare, Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Biczysko, Malgorzata, Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa, and Baiardi, Alberto. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations. United States: N. p., 2015. Web. doi:10.1063/1.4916120.
Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, Simone, Monica de, Grazioli, Cesare, Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Biczysko, Malgorzata, Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa, & Baiardi, Alberto. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations. United States. https://doi.org/10.1063/1.4916120
Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, Simone, Monica de, Grazioli, Cesare, Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Biczysko, Malgorzata, Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa, and Baiardi, Alberto. 2015. "The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations". United States. https://doi.org/10.1063/1.4916120.
@article{osti_22415605,
title = {The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations},
author = {Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk, E-mail: tr01@staffmail.ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it and Ridley, Trevor and Hoffmann, Søren Vrønning and Jones, Nykola C. and Coreno, Marcello and Simone, Monica de and Grazioli, Cesare and Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste and Biczysko, Malgorzata and Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa and Baiardi, Alberto},
abstractNote = {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}},
doi = {10.1063/1.4916120},
url = {https://www.osti.gov/biblio/22415605}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 142,
place = {United States},
year = {Tue Apr 07 00:00:00 EDT 2015},
month = {Tue Apr 07 00:00:00 EDT 2015}
}