Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/15334
Title: Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran
Authors: SHOJAEI KOHNEHSHAHRI, Reza 
MORINI, Filippo 
DELEUZE, Michael 
Issue Date: 2013
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS, 417, p. 17-25
Abstract: A comprehensive study of the He (I) ultra-violet photoelectron spectra of fluorene, carbazole and dibenzofuran is presented with the aid of one-particle Green's Function calculations employing the outervalence Green's Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with Dunning's correlation consistent basis sets of double and triple zeta quality (cc-pVDZ, cc-pVTZ). Extrapolations of the ADC(3) results for the outermost one-electron pi-ionization energies to the cc-pVTZ basis set enable theoretical insights into He (I) measurements within similar to 0.15 eV accuracy, up to the sigma-ionization onset. The lower ionization energy of carbazole is the combined result of mesomeric and electronic relaxation effects. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematic ally corroborate a breakdown of the orbital picture of ionization at the ADC(3) level. Comparison is made with calculations of the lowest doublet-doublet excitation energies of the radical cation of fluorene, by means of time-dependent density functional theory (TDDFT). (c) 2013 Elsevier B.V. All rights reserved.
Notes: Deleuze, MS (reprint author), Hasselt Univ, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium. michael.deleuze@uhasselt.be
Keywords: Polycyclic aromatic compounds; Electronic structure; Photoelectron spectroscopy; Many-body Green's function theory; Shake-ups;Chemistry, Physical; Physics, Atomic, Molecular & Chemical
Document URI: http://hdl.handle.net/1942/15334
ISSN: 0301-0104
e-ISSN: 1873-4421
DOI: 10.1016/j.chemphys.2013.03.015
ISI #: 000319006300003
Category: A1
Type: Journal Contribution
Validations: ecoom 2014
Appears in Collections:Research publications

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