Semilocal pseudopotentials are used in combination with a density-functional approximation for the correlation energy and special optimized basis sets to investigate the sulphur halides SF, SF2, SF3, FSSF, SSF2, SCl, SCl2, ClSSCl and SSCl2. It turns out that the inclusion of d-orbitals in the basis set playes a significant role with respect to the quality of the calculated molecular parameters. Properties of SF3 are calculated for the first time, and the differences between the disulphur difluorides and the disulphur dichlorides are explained.
Received: 1982-12-1
Published Online: 2014-6-2
Published in Print: 1983-4-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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