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Title: Green's function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compounds.
Authors: KNIPPENBERG, Stefan 
FRANCOIS, Jean-Pierre
DELEUZE, Michael 
Issue Date: 2006
Publisher: Wiley
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 27(14). p. 1703-1722
Abstract: The valence one-electron and shake-up ionization spectra of stella-2,6-diene, stella-2,6-dione, bicyclo- [2.2.2]-octane-2,5-dione, and bicyclo-[2.2.1]-heptane-2,5-dione have been exhaustively studied, up to the double ionization threshold and beyond, by means of one-particle Green’s function theory. This study is based on calculations employing the outer-valence Green’s function and the third-order algebraic diagrammatic construction schemes, along with a variety of basis sets. A comparison is made with available ultraviolet (He I) photoelectron and (e, 2e) electronimpact ionization spectra, with main focus on the identification of spectral fingerprints for cyclic strains and throughbond pi-conjugation. As a byproduct, our results demonstrate that it is impossible to reliably assign complex (e, 2e) ionization spectra by resorting only to Hartree–Fock or Kohn–Sham orbital energies and to the related electron momentum distributions.
Keywords: ionization; orbital; relaxation; shake-up; through-bond pi-conjugation
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ISSN: 0192-8651
e-ISSN: 1096-987X
DOI: 10.1002/jcc.20461
ISI #: 000240715700008
Category: A1
Type: Journal Contribution
Validations: ecoom 2007
Appears in Collections:Research publications

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