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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/1450

Title: Probing Dyson orbitals with Green’s Function theory and Electron Momentum Spectroscopy
Authors: Ning, C.G.
Ren, X.G.
Deng, J.K.
Su, G.L.
Zhang, S.F.
DELEUZE, Michael
Issue Date: 2006
Publisher: Elsevier
Citation: CHEMICAL PHYSICS LETTERS, 421(1-3). p. 52-57
Abstract: Results of an experimental study of the valence electronic structure of difluoromethane employing high-resolution Electron Momentum Spectroscopy with various impact energies are reported. One-particle Green’s Function theory is utilized, for the first time, for computing accurate spherically averaged electron momentum distributions. These are derived from Dyson orbitals obtained using the third-order Algebraic Diagrammatic Construction (ADC(3)) scheme. The corresponding eigen-energies also accurately reproduce the (e, 2e) ionization spectrum. Shortcomings of empirical analyses of (e, 2e) experiments based on Kohn–Sham orbitals and eigen-energies are comparatively discussed. A failure of the target Hartree-Fock approximation is noted for the momentum distribution pertaining to the 1b1 + 3b2 + 5a1 levels.
URI: http://hdl.handle.net/1942/1450
DOI: 10.1016/j.cplett.2006.01.040
ISI #: 000236662600011
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Validation: ecoom, 2007
Appears in Collections: Research publications

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