Generalized valence bond studies of the electronic structure of sulfur difluoride, sulfur tetrafluoride, and sulfur hexafluoride

Abstract

The electronic structure of SF/sub 2/, SF/sub 4/, and SF/sub 6/ is investigated from the standpoint of ab initio generalized valence bond (GVB) calculations. Analysis of the GVB orbitals in these molecules and in the model reaction SF/sub 4/ ..-->.. SF/sub 2/ + 2F leads to the conclusion that the stability of the hypervalent SF/sub 4/ and SF/sub 6/ systems is largely due to the incorporation of charge-transfer configurations, with 3d functions on the sulfur playing a lesser role. Molecular properties of SF/sub 2/ and SF/sub 4/ are reported.