
%0 Journal Article
%A Radom, L 
%A Schaefer, III HF 
%T Theoretical predictions of the molecular structure of sulphur tetrafluoride
%J Australian Journal of Chemistry
%D 1975/09/01
%V 28
%N 9
%P 2069-2072
%K 
%R https://doi.org/10.1071/CH9752069
%U https://www.publish.csiro.au/paper/CH9752069 
%X The equilibrium geometry of the SF4 molecule has been investigated by means of ab initio electronic structure theory. Self-consistent-field (SCF) calculations employing a minimum basis set (MBS) incorrectly predict SF4 to have a square- pyramidal (C4V) structure.     The correct qualitative prediction of a C2V geometry is obtained with a basis of nearly double zeta quality. Comparable calculations on H2S and SF2 suggest that it may only be for hypervalent molecules containing sulphur that minimum basis sets are inappropriate. However, polarization functions seem to be necessary for an accurate prediction of S-F bond distances. 
