Photoionization cross sections and angular distributions of silicon tetrafluoride have been calculated in the
framework of the time-dependent density-functional theory approach. Both valence and inner shell ionizations
have been considered in an extended photon energy range. Calculations have been carried out by using two
different exchange-correlation xc potentials characterized by the correct asymptotic behavior. Theoretical
results obtained with both the van Leeuwen–Baerends and statistical average of orbital potentials SAOP xc
potentials are compared with photoabsorption, photoionization, and electron-scattering experiments as well as
with previous theoretical calculations. It is suggested that even if both xc potentials provide a reasonably good
description of the photoionization dynamics, correlation effects are phenomenologically better accounted for
by the SAOP xc potential. Overall, the good accuracy attained with the linear combination of atomic orbitalstime
dependent density-functional theory method in reproducing the experimental findings for SiF4 makes it a
promising and powerful method for the characterization of the photoionization dynamics from medium and
large-size molecules.
