Time dependent density functional study of the symmetry resolved N 1s photoionization in N2

Abstract

The time dependent-density functional theory (TD-DFT) has been applied to study the photoionization from the two symmetry resolved initial states (1σg and 1σu) of the core N 1s in N2. The results are compared with very recent experimental data and with previous ab initio calculations. The calculated intensity ratio is in excellent agreement with the experiment and performs better than previous calculations. Good quantitative results are also obtained for the absolute partial cross-section. The calculated asymmetry parameters are also predicted to be very different in the two contributions, so a new experiment to investigate the angular distribution of the photoelectron is suggested.