Ms. Deleuze et al., Valence one-electron and shake-up ionization bands of carbon clusters. I. The C-n (n=3,5,7,9) chains, J CHEM PHYS, 111(13), 1999, pp. 5851-5865
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 in
vestigated up to 40 eV, using the one-particle Green's function approach. C
alculations have been performed at the second- and third-orders of an algeb
raic diagrammatic construction (ADC) scheme based on partial renormalizatio
n series, which incorporate static and dynamic electronic correlation consi
stently through those orders. The results obtained indicate a major or comp
lete 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 lon
e pairs are also very strongly affected by electronic relaxation. (C) 1999
American Institute of Physics. [S0021-9606(99)30837-0].