Calculations of giant resonances and cross section profiles of valence ionizations of cubane by the LCAO Density Functional Stieltjes Imaging approach

Abstract

Valence partial channel photoionization cross sections for each final symmetry of cubane have been evaluated at the local density level. The muffin-tin potential approximation is avoided by the use of large basis set LCAO calculations and the Stieltjes Imaging approach. The “giant resonances” which are expected from symmetry considerations have only actually been determined for outer valence ionizations, while they are not present in the inner valence. Minimal basis set calculations have been successfully used throughout the discussion in order to assess the position and the intensity of the transitions to virtual valence orbitals. Eventually, we analyze the total cross sections for each final state and their ratios, which might be compared with further experimental data that are not yet available. The previous partial final symmetry analysis allows the assignment of the features which could be experimentally observable,