Inner-shell spectroscopy of SF4: theory and experiment

The S 1s (K-shell) photoabsorption spectrum of SF4, newly recorded using synchrotron radiation, has been found to differ from the previously reported (Bodeur and Hitchcock, Chem. Phys. 111 (1987) 467). Comparison to literature and to calculations indicate that the earlier spectrum was largely that of SF2O, arising from hydrolysis of SF4. Ab initio ΔSCF calculations for excitation at all inner shell edges (S 1s, S 2s, S 2p and F 1 s) of SF4 are …