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A Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete Valence Electronic Structure of Cubane

Adcock, W; Brunger, Michael J; McCarthy, I E; Michalewicz, M; Von Niessen, W; Wang, Feng; Weigold, Erich; Winkler, D A

Description

A study of the electronic structure of the complete valence shell of cubane is reported. Results from our many-body Green's function calculation, to the third-order algebraic diagrammatic construction (ADC(3)) level, for the binding energies and spectroscopic factors of the respective valence orbitals of cubane are presented. Binding-energy spectra were measured in the energy regime 6-35 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be...[Show more]

dc.contributor.authorAdcock, W
dc.contributor.authorBrunger, Michael J
dc.contributor.authorMcCarthy, I E
dc.contributor.authorMichalewicz, M
dc.contributor.authorVon Niessen, W
dc.contributor.authorWang, Feng
dc.contributor.authorWeigold, Erich
dc.contributor.authorWinkler, D A
dc.date.accessioned2015-12-13T23:20:03Z
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/90537
dc.description.abstractA study of the electronic structure of the complete valence shell of cubane is reported. Results from our many-body Green's function calculation, to the third-order algebraic diagrammatic construction (ADC(3)) level, for the binding energies and spectroscopic factors of the respective valence orbitals of cubane are presented. Binding-energy spectra were measured in the energy regime 6-35 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each orbital. The corresponding theoretical MDs were calculated using a plane wave impulse approximation (PWIA) model for the reaction mechanism and density functional theory (DFT) for the wave function. Seven basis sets, at the local density approximation (LDA) level and, additionally, incorporating nonlocal correlation functional corrections, were studied. The sensitivity of the level of agreement between the experimental and theoretical MDs to the nonlocal corrections is considered. A critical comparison between the experimental and theoretical MDs allows us to determine the 'optimum' wave function for cubane from the basis sets we studied. This wave function is then used to derive cubane's chemically interesting molecular properties. A summary of these results and a comparison of them with those of other workers is presented with the level of agreement typically being good.
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: cubane derivative; article; binding affinity; chemical reaction; chemical structure; geometry; spectroscopy; synthesis
dc.titleA Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete Valence Electronic Structure of Cubane
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume122
dc.date.issued2000
local.identifier.absfor020201 - Atomic and Molecular Physics
local.identifier.ariespublicationMigratedxPub20920
local.type.statusPublished Version
local.contributor.affiliationAdcock, W, Flinders University
local.contributor.affiliationBrunger, Michael J, Flinders University
local.contributor.affiliationMcCarthy, I E, Flinders University
local.contributor.affiliationMichalewicz, M, CSIRO
local.contributor.affiliationVon Niessen, W, University of Canberra
local.contributor.affiliationWang, Feng, Swinburne University of Technology
local.contributor.affiliationWeigold, Erich, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationWinkler, D A, CSIRO Division of Molecular Sciences
local.description.embargo2037-12-31
local.bibliographicCitation.startpage3892
local.bibliographicCitation.lastpage3900
local.identifier.doi10.1021/ja9940423
dc.date.updated2015-12-12T09:01:46Z
local.identifier.scopusID2-s2.0-0034716755
CollectionsANU Research Publications

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