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(2)B1

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Veröffentlicht in:	The Journal of chemical physics 2015-04, Vol.142 (13), p.134301-134301
Hauptverfasser:	Palmer, Michael H, Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C, Coreno, Marcello, de Simone, Monica, Grazioli, Cesare, Biczysko, Malgorzata, Baiardi, Alberto
Format:	Artikel
Sprache:	eng
Schlagworte:	ACCURACY ASYMMETRY CALCULATION METHODS Computer simulation CONFIGURATION INTERACTION DISSOCIATION ELECTRON SPECTRA ELECTRONS FRANCK-CONDON PRINCIPLE INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERNAL CONVERSION Ionization LABELLING Mathematical analysis PHOTOELECTRON SPECTROSCOPY PHOTOIONIZATION SYNCHROTRON RADIATION VALENCE
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Zusammenfassung:	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(2)B1
ISSN:	0021-9606 1089-7690
DOI:	10.1063/1.4916120