Abstract
The He(I) photoelectron spectrum of SF2, formed in the reaction between fluorine atoms and flowers of sulphur, is presented. The spectral interpretation is based on the results of Hartree-Fock-Slater calculations, using STO basis sets of double zeta quality with and without a 3d-polarization function in the sulphur basis set. For comparison similar computations are performed for SH2. Calculated dipole moments and population analyses are presented. The SF2 photoelectron spectrum is compared with spectra of similar molecules, i.e. SCl 2, OCl 12 and OF 2. A discussion in terms of Walsh's predictions for AB 2 molecules with twenty valence electrons is given. Sum rule considerations are found to be especially useful for the assignment of π-type orbitals, and the perfluoro effect is illustrated.
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