Document Server@UHasselt >
Research >
Research publications >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3033

Title: Valence correlation bands of model oligomers of polyethylene: A Green's function study by the band-Lanczos approach
Authors: Golod, A
DELEUZE, Michael
Cederbaum, LS
Issue Date: 1999
Citation: JOURNAL OF CHEMICAL PHYSICS, 110(12). p. 6014-6024
Abstract: The innermost valence electron levels of large molecular chains are subject to a strong breakdown of the orbital picture of ionization into particularly dense sets of shake-up lines with exceedingly small intensities, which give rise to correlation bands in the ionization spectrum. A suitable algorithm is required for a size-consistent investigation of such sets. In this work, we report the inclusion of the band-Lanczos approach in the final diagonalization step of a one-electron Green's function calculation in the algebraic diagrammatic construction scheme. From a first application to a series of oligomers CnH2n+2(n=2-9) converging to polyethylene, the C-2s correlation bands of large saturated hydrocarbons are shown to extend beyond 60 eV, and to represent, regardless of cross section effects, at least 20% of the total valence ionization intensity, and about 60% of the intensity found in the inner valence region [is an element of(b) = 18-70 eV]. With the band-Lanczos approach, the distribution of spectral intensity is nearly entirely recovered, with the exception of a tiny violation (2% for the n-nonane compound). (C) 1999 American Institute of Physics. [S0021-9606(99)30412-8].
Notes: Limburgs Univ Ctr, Inst Mat Sci, Dept SBG, B-3590 Diepenbeek, Belgium. Univ Heidelberg, Inst Phys Chem, D-69120 Heidelberg, Germany.Deleuze, MS, Limburgs Univ Ctr, Inst Mat Sci, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/3033
DOI: 10.1063/1.478504
ISI #: 000079172400062
ISSN: 0021-9606
Type: Journal Contribution
Validation: ecoom, 2000
Appears in Collections: Research publications

Files in This Item:

There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.