Experimental and theoretical study of the electronic structures of sulphuryl fluoride and perchloryl fluoride

Abstract
High resolution photoelectron spectra, obtained with He I (58.4 nm), He II (30.4 nm) and Ne I (73.6 nm) resonance radiation, are reported for SO 2 F2 and ClO 3 F. Vertical ionization potentials (i.p.), and in many cases estimates of adiabatic i.p. also, are tabulated for both of the compounds. Ab initio s.c.f.m.o. calculations of the electronic structures are also presented. The calculations indicate considerable participation by 3d orbitals of the central atom in both molecules, and some support for this may be drawn from the excellent agreement of eigenvalues with the measured i.p. In both molecules detailed vibrational fine structure is observed, and this may be correlated well with the calculated bonding character.

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