A Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete Valence Electronic Structure of Cubane
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]
|Collections||ANU Research Publications|
|Source:||Journal of the American Chemical Society|
|01_Adcock_A_Density_Functional_Theory_2000.pdf||97.71 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.