Spin-orbit relativistic calculations of the core excitation spectra of SO2

The time dependent density functional theory approach within the two-component zero-order relativistic approximation has been applied to the calculation of the core excitation spectra of SO2 molecule. The results obtained reproduce correctly the high resolution experimental spectra and allow the assignment of the spectral features both of the valence and Rydberg regions in the S 1s and O 1s spectra. For the S 2p threshold a correct description of the spin-orbit coupling as well as of the molecular field splitting appears mandatory for a reliable description of the spectrum and a detailed attribution of the complex Rydberg manifold of core excited states. (c) 2007 American Institute of Physics.