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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


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]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja9940423


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