Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2240
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dc.contributor.authorDELEUZE, Michael-
dc.contributor.authorCLAES, Luc-
dc.contributor.authorKRYACHKO, Eugene-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-11-13T10:22:54Z-
dc.date.available2007-11-13T10:22:54Z-
dc.date.issued2003-
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, 119(6). p. 3106-3119-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/1942/2240-
dc.description.abstractIn straightforward continuation of Green's function studies of the ultraviolet photoelectron spectra of polycyclic aromatic compounds [Deleuze , J. Chem. Phys. 115, 5859 (2001); M. S. Deleuze, ibid. 116, 7012 (2002)], we present a benchmark theoretical determination of the ionization thresholds of benzene, naphthalene, anthracene, naphthacene (tetracene), pentacene, and hexacene, within chemical accuracy [0.02-0.07 eV]. The vertical ionization potentials of these compounds have been obtained from series of single-point calculations at the Hartree-Fock, second-, third-, and partial fourth-order Moller-Plesset (MP2, MP3, MP4SDQ) levels, and from coupled cluster calculations including single and double excitations (CCSD) as well as a perturbative estimate of connected triple excitations [CCSD(T)], using basis sets of improving quality, introducing up to 510, 790, 1070, 1350, 1630, and 1910 basis functions in the computations, respectively. A focal point analysis of the convergence of the calculated ionization potentials has been performed in order to extrapolate the CCSD(T) results to an asymptotically (cc-pVinfinityZ) complete basis set. The present results confirm the adequacy of the outer-valence Green's function scheme for strongly correlated systems. Adiabatic ionization energies have been further determined by incorporating Beck-three-parameter Lee-Yang-Parr functional corrections for zero-point vibrational energies and for geometrical relaxations. Extension of the analysis to the CCSD(T)/cc-pVinfinityZ level shows that the energy minimum form of the benzene radical cation is an obtuse structure related to the B-2(2g) state. Isotopic shifts of the adiabatic ionization potentials, due to deuterium substitution of hydrogens, have also been discussed. (C) 2003 American Institute of Physics.-
dc.language.isoen-
dc.publisherAMER INST PHYSICS-
dc.titleBenchmark theoretical study of the ionization threshold of benzene and oligoacenes-
dc.typeJournal Contribution-
dc.identifier.epage3119-
dc.identifier.issue6-
dc.identifier.spage3106-
dc.identifier.volume119-
local.format.pages14-
local.bibliographicCitation.jcatA1-
dc.description.notesLimburgs Univ Centrum, Dept SBG, B-3590 Diepenbeek, Belgium. Bogoliubov Inst Theoret Phys, UA-03143 Kiev 143, Ukraine.Deleuze, MS, Limburgs Univ Centrum, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.-
local.type.refereedRefereed-
local.type.specifiedReview-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1063/1.1589731-
dc.identifier.isi000184350300019-
item.fulltextNo Fulltext-
item.accessRightsClosed Access-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorCLAES, Luc-
item.contributorDELEUZE, Michael-
item.contributorKRYACHKO, Eugene-
item.fullcitationDELEUZE, Michael; CLAES, Luc; KRYACHKO, Eugene & FRANCOIS, Jean-Pierre (2003) Benchmark theoretical study of the ionization threshold of benzene and oligoacenes. In: JOURNAL OF CHEMICAL PHYSICS, 119(6). p. 3106-3119.-
item.validationecoom 2004-
crisitem.journal.issn0021-9606-
crisitem.journal.eissn1089-7690-
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