Valence photoionization of C6H6 by the B-spline one-centre expansion density functional method Original Research Article

A density functional method based on a large-scale one-centre expansion in B-spline is employed to calculate the valence photoionization cross-section and the asymmetry parameter profiles in C6H6. The convergence of the method with increasing values of angular momentum is analysed. The partial cross-section and asymmetry parameter profiles are discussed for each orbital ionization. Information regarding the spatial extension of the wavefunction of the initial orbital can be gained by the cross-section contributions. Comparison with respect to a previous experiment and calculations is reported as well.