Valence and core photolonization dynamics of acetylene by TD-DFT continuum approach

The time-dependent density functional theory (TD-DFT) has been applied to study the cross-section and asymmetry parameter profiles channels has been analysed by the comparison of the TD-DFT results and the results from the simpler Kohn-Sham (KS) scheme. The significant structures of the valence region arising from indirect photoionization processes such as autoionization have been reproduced by the TD-DFT approach and the major calculated features have been compared with the experimental data. The photoionization from the two symmetry resolved initial states (ICY, and Icy.) of the core C1s have been considered; the calculated intensity ratio is found in good agreement with the recent experimental results. The account of the multichannel interaction given by TD-DFT proves substantially accurate in reproducing the main features observed in the photoionization continuum of the acetylene molecule. 2003 Elsevier B.V. All rights reserved.