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|Title:||Probing Dyson orbitals with Green’s Function theory and Electron Momentum Spectroscopy||Authors:||Ning, C.G.
|Issue Date:||2006||Publisher:||Elsevier||Source:||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.||Document URI:||http://hdl.handle.net/1942/1450||ISSN:||0009-2614||e-ISSN:||1873-4448||DOI:||10.1016/j.cplett.2006.01.040||ISI #:||000236662600011||Category:||A1||Type:||Journal Contribution||Validations:||ecoom 2007|
|Appears in Collections:||Research publications|
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