Molecular x-ray spectra: S-Kβ emission and K absorption spectra of SCO and CS2

Abstract

The sulfur Kβ emission in fluorescence and K absorption of SCO and CS2 in gas/vapor phase were measured with a double crystal spectrometer. The sulfur Kβ emission spectra were compared with the complimentary x-ray spectral data and with the MNDO and ab initio (STO-3G) MO calculations and with previous larger basis set ab initio calculations. A comparison with the x-ray spectra from CO2 was included for completeness. In addition the S-1s binding energy was estimated for SCO and CS2 as 2478.7 and 2478.1 eV, respectively. Using the MO calculations as a guide, a tentative asssignment of the prominent features in the absorption spectra was made and compared with the S-L2,3 absorption and energy loss spectra.