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|Title:||Valence one-electron and shake-up ionization bands of carbon clusters. I. The C-n (n=3,5,7,9) chains||Authors:||DELEUZE, Michael
|Issue Date:||1999||Publisher:||AMER INST PHYSICS||Source:||JOURNAL OF CHEMICAL PHYSICS, 111(13). p. 5851-5865||Abstract:||The 1h (one-hole) and 2h-1p (two-hole; one-particle) shake-up bands in the valence ionization spectrum of small carbon chains (C-3,C-5,C-7,C-9) are investigated up to 40 eV, using the one-particle Green's function approach. Calculations have been performed at the second- and third-orders of an algebraic diagrammatic construction (ADC) scheme based on partial renormalization series, which incorporate static and dynamic electronic correlation consistently through those orders. The results obtained indicate a major or complete breakdown of the orbital picture of ionization extending down into the outer-valence energies for the largest chains (12.4 eV for C-9). Cumulenic carbon chains represent the only case reported so far where outer-valence ionization lines of pi character can be affected by severe fragmentation in shake-up sets. The one-hole states associated with the terminal carbon lone pairs are also very strongly affected by electronic relaxation. (C) 1999 American Institute of Physics. [S0021-9606(99)30837-0].||Notes:||Limburgs Univ Ctr, Dept SBG, IMO, B-3590 Diepenbeek, Belgium. Univ Heidelberg, Inst Phys Chem, Lehrstuhl Theoret Chem, D-69120 Heidelberg, Germany.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, IMO, Univ Campus, B-3590 Diepenbeek, Belgium.||Document URI:||http://hdl.handle.net/1942/2974||ISI #:||000082732100023||Type:||Journal Contribution||Validations:||ecoom 2000|
|Appears in Collections:||Research publications|
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