Green's function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compounds
(c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 14 vom: 15. Nov., Seite 1703-22 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Alkenes Bridged Bicyclo Compounds Bridged-Ring Compounds Ketones bicyclo(2.2.1)heptane-2,5-dione bicyclo(2.2.2)octane-2,5-dione stella-2,6-diene stella-2,6-dione |
| Zusammenfassung: | (c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006. 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) electron-impact ionization spectra, with main focus on the identification of spectral fingerprints for cyclic strains and through-bond 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 |
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| Beschreibung: | Date Completed 03.08.2007 Date Revised 24.11.2016 published: Print Citation Status MEDLINE |
| ISSN: | 0192-8651 |