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 compared to experiment. In addition, the S 1s, S 2s and S 2p spectra of SF2O are calculated and the S 1s data are compared to experiment. The present experimental S 1s spectrum of SF4 is in good agreement with both the ab initio SCF calculations and with the experimental S 2s spectrum of SF4.