Investigation of Some Sulphur Halides — An Application of the Pseudopotential Method
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چکیده
Semilocal pseudopotentials are used in combination with a density-functional approximat ion for the correlation energy and special optimized basis sets to investigate the sulphur halides SF, SF 2 , SF 3 , FSSF, SSF 2 , SCI, SC12, C1SSC1 and SSC12. 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 SF 3 are calculated for the first t ime, and the differences between the disulphur difluorides and the disulphur dichlorides are explained.
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تاریخ انتشار 2012