Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/11291
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dc.contributor.authorSHOJAEI KOHNEHSHAHRI, Reza-
dc.contributor.authorHAJGATO, Balazs-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2010-11-09T14:37:45Z-
dc.date.availableNO_RESTRICTION-
dc.date.available2010-11-09T14:37:45Z-
dc.date.issued2010-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 498(1-3). p. 45-51-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/11291-
dc.description.abstractAn extensive study of the valence electronic structure, ionization spectrum and electron momentum distributions of pyrimidine is presented, on the ground of accurate calculations of one-electron and shake-up ionization energies and of the related Dyson orbitals, using one-particle Green's Function theory in conjunction with the third-order Algebraic Diagrammatic Construction scheme [ADC( 3)]. Comparison is made with results obtained from standard (B3LYP) Kohn-Sham orbitals and recent measurements employing Electron Momentum Spectroscopy. Quantitative insights into the experimental momentum distributions are amenable without resorting to any empirical rescaling of pole strengths, provided band overlaps and relaxation effects are properly accounted for. (C) 2010 Elsevier B.V. All rights reserved.-
dc.description.sponsorshipAll calculations presented in this work have been performed on a Compaq ES47 work station 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 BijzonderOnderzoeksFonds (BOF: special research fund) at Hasselt University. M. S. D and B. H. especially acknowledge financial support from a Research Program of the Research Foundation - Flanders (FWO_Vlaanderen; project number G.0350.09 N, entitled 'From orbital imaging to quantum similarity in momentum space'.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleElectron Momentum Spectroscopy of pyrimidine at the benchmark ADC(3) level-
dc.typeJournal Contribution-
dc.identifier.epage51-
dc.identifier.issue1-3-
dc.identifier.spage45-
dc.identifier.volume498-
local.format.pages7-
local.bibliographicCitation.jcatA1-
dc.description.notes[Shojaei, S. H. Reza; 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.doi10.1016/j.cplett.2010.08.055-
dc.identifier.isi000282161800010-
item.contributorSHOJAEI KOHNEHSHAHRI, Reza-
item.contributorHAJGATO, Balazs-
item.contributorDELEUZE, Michael-
item.fullcitationSHOJAEI KOHNEHSHAHRI, Reza; HAJGATO, Balazs & DELEUZE, Michael (2010) Electron Momentum Spectroscopy of pyrimidine at the benchmark ADC(3) level. In: CHEMICAL PHYSICS LETTERS, 498(1-3). p. 45-51.-
item.accessRightsRestricted Access-
item.fulltextWith Fulltext-
item.validationecoom 2011-
crisitem.journal.issn0009-2614-
crisitem.journal.eissn1873-4448-
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