The X-ray absorption spectrum of silicon in of SiCl4 has been calculated for the LIII and LII edges. The resulting spectrum has been vibrationally resolved by considering the symmetric stretch vibrational mode and the results has been compared to experiment [4]. One peak from the experiment was found to be missing in the calculated vibrationally resolved spectrum. The other calculated peaks could be matched to the corresponding experimental peaks although significant basis set effects are present. An investigation of one peak beyond the Franck–Condon principle shows it to be a good approximation in the case of the studied system.

<p>The X-ray absorption spectrum of silicon in of SiCl4 has been calculated for the LIII and LII edges. The resulting spectrum has been vibrationally resolved by considering the symmetric stretch vibrational mode and the results has been compared to experiment [4]. One peak from the experiment was found to be missing in the calculated vibrationally resolved spectrum. The other calculated peaks could be matched to the corresponding experimental peaks although significant basis set effects are present. An investigation of one peak beyond the Franck–Condon principle shows it to be a good approximation in the case of the studied system.</p>