Abstract
High-level quantum-chemical calculations are reported for the sulfur electric-field gradients of the CS and SiS molecules. Highly accurate values are obtained in these calculations by using coupled-cluster methods for the treatment of electron correlation together with large atomic-orbital basis sets and by taking into account relativistic effects. The computational results for the sulfur electric-field gradient are used to determine revised values for the $^{33}\mathrm{S}$ and $^{35}\mathrm{S}$ quadrupole moments, thereby taking advantage of available accurate values for the sulfur quadrupole couplings of CS and SiS from the analysis of rotational spectra. The derived values of $\ensuremath{-}69.4(4)$ and 48.3(3) mb for $^{33}\mathrm{S}$ and $^{35}\mathrm{S}$, respectively, are slightly larger in absolute values than the currently accepted values of $\ensuremath{-}67.8(13)$ and 47.1(9) mb and, most importantly, have significantly reduced uncertainties.
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