S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6

Abstract

The S 2p core excitation spectrum of the SF5CF3 molecule has been measured in the total ion yield mode. It resembles a lot the analogous spectrum of SF6, also recorded in this study, displaying intense transitions to the empty molecular orbitals both below and above the S 2p ionization potential (IP) and weak transitions to the Rydberg orbitals. The S 2p photoabsorption spectra of SF6 and SF5CF3 have been calculated using time-dependent density functional theory, whereby the spin–orbit coupling was included for the transitions below the S 2p IP. The agreement between experiment and theory is good for both molecules, which allows us to assign the main S 2p absorption features in SF5CF3.