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
Publisher: AMER INST PHYSICS
Source: 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.
Document URI: http://hdl.handle.net/1942/3033
DOI: 10.1063/1.478504
ISI #: 000079172400062
Type: Journal Contribution
Validations: ecoom 2000
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

41
checked on Sep 5, 2020

WEB OF SCIENCETM
Citations

38
checked on May 21, 2022

Page view(s)

44
checked on May 25, 2022

Google ScholarTM

Check

Altmetric


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