Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/11124
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dc.contributor.authorMORINI, Filippo-
dc.contributor.authorHAJGATO, Balazs-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2010-09-06T08:58:19Z-
dc.date.availableNO_RESTRICTION-
dc.date.available2010-09-06T08:58:19Z-
dc.date.issued2010-
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY A, 114(34). p. 9374-9387-
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/1942/11124-
dc.description.abstractAn extensive study, throughout the valence region, of the electronic structure, ionization spectrum, and electron momentum distributions of norbornadiene is presented, on the ground of accurate calculations of valence one-electron and shake-up ionization energies and of the related Dyson orbitals, using one-particle Green's function (1p-GF) theory in conjunction with the so-called third-order algebraic diagrammatic construction scheme [ADC(3)]. Comparison is made with results obtained from standard (B3LYP) Kohn-Sham orbitals and measurements employing electron momentum spectroscopy, taking into account the contamination of inner- and outer-valence spectral bands by numerous shake-up states. Four relatively intense shake-up lines at 12.1, 16.4, 17.6, and 17.8 eV are found to yield recognizable spectral fingerprints in the EMS experiments. Valence bands at electron binding energies larger than 20 eV are subject to a complete breakdown of the orbital picture of ionization.-
dc.description.sponsorshipAll calculations presented in this work have been performed on Compaq ES45 and ES47 workstations at Hasselt University, Belgium. This work has been supported by the FWO-Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the BijzonderOnderzoeks-Fonds (BOF: special research fund) at Hasselt University. F.M. acknowledges the "Bijzonder OnderzoeksFond" of Hasselt University for his Ph.D. fellowship. M.S.D. and B.H. also especially acknowledge financial support from a Research Program of the Research Foundation - Flanders (FWO_Vlaanderen; project number G.0350.09N, entitled "From orbital imaging to quantum similarity in momentum space"), and from the FWO research community "Quantum chemistry: applied and fundamental aspects of Density Functional Theory".-
dc.language.isoen-
dc.publisherAMER CHEMICAL SOC-
dc.titleElectron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level-
dc.typeJournal Contribution-
dc.identifier.epage9387-
dc.identifier.issue34-
dc.identifier.spage9374-
dc.identifier.volume114-
local.format.pages14-
local.bibliographicCitation.jcatA1-
dc.description.notes[Morini, Filippo; Hajgato, Balazs; Deleuze, Michael S.] Hasselt Univ, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium. michael.deleuze@uhasselt.be-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1021/jp105551j-
dc.identifier.isi000281128900050-
item.fulltextNo Fulltext-
item.validationecoom 2011-
item.contributorHAJGATO, Balazs-
item.contributorMORINI, Filippo-
item.contributorDELEUZE, Michael-
item.fullcitationMORINI, Filippo; HAJGATO, Balazs & DELEUZE, Michael (2010) Electron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level. In: JOURNAL OF PHYSICAL CHEMISTRY A, 114(34). p. 9374-9387.-
item.accessRightsClosed Access-
crisitem.journal.issn1089-5639-
crisitem.journal.eissn1520-5215-
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