Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/17830
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dc.contributor.authorMORINI, Filippo-
dc.contributor.authorSHOJAEI KOHNEHSHAHRI, Reza-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2014-11-21T12:42:57Z-
dc.date.available2014-11-21T12:42:57Z-
dc.date.issued2014-
dc.identifier.citationJOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 47 (22), (ART N° 225102)-
dc.identifier.issn0953-4075-
dc.identifier.urihttp://hdl.handle.net/1942/17830-
dc.description.abstractThe results of a yet to come experimental study of the electronic structure of biphenyl employing electron momentum spectroscopy (EMS) have been theoretically predicted, taking into account complications such as structural mobility in the electronic ground state, electronic correlation and relaxation, and a dispersion of the inner-valence ionization intensity to electronically excited (shake-up) configurations in the cation. The main purpose of this work is to explore the current limits of EMS in unraveling details of the molecular structure, namely the torsional characteristics of large and floppy aromatic molecules. At the benchmark ADC(3)/cc-pVDZ level of theory, the influence of the twist angle between the two phenyl rings is found to be extremely limited, except for individual orbital momentum profiles corresponding to ionization lines at electron binding energies ranging from 15 to 18 eV. When taking band overlap effects into account, this influence is deceptively far too limited to allow for any experimental determination of the torsional characteristics of biphenyl by means of EMS.-
dc.description.sponsorshipThis work has been supported by the FWO_Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the 'Bijzonder Onderzoeks Fonds' of Hasselt University. F M is post-doctoral fellow from the FWO at Hasselt University (grant number 1202413N). The authors especially acknowledge financial support within the framework of 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').-
dc.language.isoen-
dc.rights© 2014 IOP Publishing Ltd.-
dc.subject.otherelectronic structure; many-body Green’s function theory; electron momentum spectroscopy; electron correlation; electron relaxation; shake-ups; quantum mechanics in momentum space-
dc.titleMomentum space analysis of the electronic structure of biphenyl-
dc.typeJournal Contribution-
dc.identifier.issue22-
dc.identifier.volume47-
local.format.pages11-
local.bibliographicCitation.jcatA1-
dc.description.notesMorini, F (reprint author),Hasselt Univ, Ctr Mol & Mat Modelling, B-3590 Diepenbeek, Belgium. filippo.morini@uhasselt.be-
local.type.refereedRefereed-
local.type.specifiedArticle-
local.bibliographicCitation.artnr225102-
dc.identifier.doi10.1088/0953-4075/47/22/225102-
dc.identifier.isi000344499200004-
item.fulltextWith Fulltext-
item.accessRightsRestricted Access-
item.contributorSHOJAEI KOHNEHSHAHRI, Reza-
item.contributorMORINI, Filippo-
item.contributorDELEUZE, Michael-
item.fullcitationMORINI, Filippo; SHOJAEI KOHNEHSHAHRI, Reza & DELEUZE, Michael (2014) Momentum space analysis of the electronic structure of biphenyl. In: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 47 (22), (ART N° 225102).-
item.validationecoom 2015-
crisitem.journal.issn0953-4075-
crisitem.journal.eissn1361-6455-
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