VALENCE PHOTOIONIZATION OF C6H6 BY THE B-SPLINE ONE-CENTER EXPANSION DENSITY-FUNCTIONAL METHOD

A density functional method based on a large-scale one-centre expansio n in B-spline is employed to calculate the valence photoionization cro ss-section and the asymmetry parameter profiles in C6H6. The convergen ce of the method with increasing values of angular momentum is analyse d. The partial cross-section and asymmetry parameter profiles are disc ussed for each orbital ionization. Information regarding the spatial e xtension of the wavefunction of the initial orbital can be gained by t he cross-section contributions. Comparison with respect to a previous experiment and calculations is reported as well. (C) 1998 Elsevier Sci ence B.V. All rights reserved.