Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14452
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dc.contributor.authorHUZAK, Matija-
dc.contributor.authorHAJGATO, Balazs-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2012-12-12T08:03:43Z-
dc.date.available2012-12-12T08:03:43Z-
dc.date.issued2012-
dc.identifier.citationCHEMICAL PHYSICS, 406, p. 55-64-
dc.identifier.issn0301-0104-
dc.identifier.urihttp://hdl.handle.net/1942/14452-
dc.description.abstractThe vertical and adiabatic singlet-triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-point calculations at the level of Hartree-Fock theory, second-, third-, and fourth-order Moller-Plesset perturbation theory, as well as coupled cluster theory including single, double and perturbative triple excitations, in conjunction with correlation consistent basis sets of improving quality. Results are supplemented with an extrapolation to the limit of an asymptotically complete basis set. According to our best estimates, azulene, phenanthrene, pyrene, chrysene, and perylene exhibit adiabatic singlet-triplet energy gaps of 1.79, 2.92, 2.22, 2.79 and 1.71 eV, respectively. In the same order, the corresponding adiabatic electron affinities (EAs) amount to 0.71, -0.08, -0.40, 0.24, and 0.87 eV, whereas benchmark values equal to 7.43, 8.01, 7.48, 7.66 and 7.15 eV, are found for the adiabatic ionization energies. (C) 2012 Elsevier B. V. All rights reserved.-
dc.description.sponsorshipThe computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government – department EWI, funded by the Hercules foundation and the Flemish Government department EWI. 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.subject.otherChemistry, Physical; Physics, Atomic, Molecular & Chemical; electron correlation; relaxation; focal point analysis; zero-point vibrations; chemical accuracy-
dc.subject.otherElectron correlation; Relaxation; Focal point analysis; Zero-point vibrations; Chemical accuracy-
dc.titleBenchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene-
dc.typeJournal Contribution-
dc.identifier.epage64-
dc.identifier.spage55-
dc.identifier.volume406-
local.format.pages10-
local.bibliographicCitation.jcatA1-
dc.description.notes[Huzak, M.; Deleuze, M. S.] Hasselt Univ, B-3590 Diepenbeek, Belgium. [Hajgato, B.] Free Univ Brussels VUB, Gen Chem Div, B-1050 Brussels, Belgium. michael.deleuze@uhasselt.be-
local.publisher.placeAMSTERDAM-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
local.type.programmeVSC-
dc.identifier.doi10.1016/j.chemphys.2012.08.003-
dc.identifier.isi000310569800010-
item.accessRightsRestricted Access-
item.fulltextWith Fulltext-
item.validationecoom 2013-
item.contributorHUZAK, Matija-
item.contributorHAJGATO, Balazs-
item.contributorDELEUZE, Michael-
item.fullcitationHUZAK, Matija; HAJGATO, Balazs & DELEUZE, Michael (2012) Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene. In: CHEMICAL PHYSICS, 406, p. 55-64.-
crisitem.journal.issn0301-0104-
crisitem.journal.eissn1873-4421-
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