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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/11124

Title: Electron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level
Authors: MORINI, Filippo
DELEUZE, Michael
Issue Date: 2010
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 114(34). p. 9374-9387
Abstract: An extensive study, throughout the valence region, of the electronic structure, ionization spectrum, and electron momentum distributions of norbornadiene is presented, on the ground of accurate calculations of valence one-electron and shake-up ionization energies and of the related Dyson orbitals, using one-particle Green's function (1p-GF) theory in conjunction with the so-called third-order algebraic diagrammatic construction scheme [ADC(3)]. Comparison is made with results obtained from standard (B3LYP) Kohn-Sham orbitals and measurements employing electron momentum spectroscopy, taking into account the contamination of inner- and outer-valence spectral bands by numerous shake-up states. Four relatively intense shake-up lines at 12.1, 16.4, 17.6, and 17.8 eV are found to yield recognizable spectral fingerprints in the EMS experiments. Valence bands at electron binding energies larger than 20 eV are subject to a complete breakdown of the orbital picture of ionization.
Notes: [Morini, Filippo; Hajgato, Balazs; Deleuze, Michael S.] Hasselt Univ, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium. michael.deleuze@uhasselt.be
URI: http://hdl.handle.net/1942/11124
DOI: 10.1021/jp105551j
ISI #: 000281128900050
ISSN: 1089-5639
Category: A1
Type: Journal Contribution
Validation: ecoom, 2011
Appears in Collections: Research publications

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