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

Journal Article · Tue Apr 07 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4916120· OSTI ID:22415605

Ridley, Trevor ^[1]; Hoffmann, Søren Vrønning; Jones, Nykola C. ^[2]; Coreno, Marcello ^[3]; Simone, Monica de ^[4]; Grazioli, Cesare ^[4]; Biczysko, Malgorzata ^[5]; Baiardi, Alberto ^[6]

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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)

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}

• OSTI ID: 22415605
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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