Density functional calculations of valence and core photoionization of C6H6 with an exchange-correlation potential with the correct asymptotic behaviour

Abstract

The cross section and the asymmetry parameter profiles of C₆H₆ have been calculated for all the one-electron states, from the outer valence to the core C 1s. The theoretical method is based on the density functional theory, and consists in solving the Kohn–Sham equations for the explicit continuum wavefunction, within a single center basis set of B-splines functions. The employment of the LB94 exchange-correlation potential with the correct asymptotic behaviour gives an improvement of the results with respect to previous calculations. High energy features discovered in a recent experiment have been successfully reproduced by the theory. The core cross section is well reproduced by the theory and the observed features are ascribed to shape resonances and an assignment is proposed.