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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2700

Title: Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons. I. Benzene, naphthalene, anthracene, naphthacene, and pentacene
Authors: Trofimov, AB
Cederbaum, LS
DELEUZE, Michael
Issue Date: 2001
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 115(13). p. 5859-5882
Abstract: The valence ionization bands of benzene and of polyacenes ranging from naphthalene to pentacene have been entirely assigned by means of one-particle Green's function calculations, performed using the third-order algebraic-diagrammatic construction [ADC(3)] scheme and series of basis sets of improving quality. For the sake of consistency, the computations are based on correlated (DFT/B3LYP) rather than uncorrelated geometries. Ionization bands pertaining to pi -orbitals are subject to a severe shake-up contamination at already quite low binding energies (e.g., down to 8.0 eV in the case of pentacene). In sharp contrast, the orbital picture of ionization holds to a much greater extent within the sigma -band system (e.g., for pentacene, up to binding energies of 14.6 eV). Despite the intricacy of ionization bands, and, possibly, vibrational complications, ADC(3) spectra consistently match photoionization measurements up to the inner-valence region, where the orbital picture completely breaks down. (C) 2001 American Institute of Physics.
Notes: Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium. Irkutsk State Univ, Ctr Comp, Lab Quantum Chem, Irkutsk 664003, Russia. Univ Heidelberg, Inst Phys Chem, Lehrstuhl Theoret Chem, D-69120 Heidelberg, Germany.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/2700
DOI: 10.1021/jp047224e
ISI #: 000171015100020
ISSN: 0021-9606
Category: A1
Type: Journal Contribution
Validation: ecoom, 2002
Appears in Collections: Research publications

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