Rotational spectra and equilibrium structures of H2SiS and Si2S

Michael C. McCarthy, Carl A. Gottlieb, Patrick Thaddeus, Sven Thorwirth, Jürgen Gauss
2011 Journal of Chemical Physics  
The rotational spectra of two small silicon sulfides, silanethione H 2 SiS and the disilicon sulfide ring Si 2 S, have been detected in the centimeter band by Fourier transform microwave spectroscopy of a molecular beam; lines of H 2 SiS were also observed in the millimeter band up to 377 GHz in a glow discharge. Precise rotational and centrifugal distortionconstants have been determined for the normal and a number of the more abundant rare isotopic species of both closed-shell molecules.
more » ... tical equilibrium (r e ) structures of H 2 SiS and Si 2 S were derived from coupled-cluster calculations that included triple and quadruple excitations, core correlation, and extrapolation to the basis-set limit. The r e structures agree to within 5 × 10 −4 Å and 0.1 • with empirical equilibrium (r emp e ) structures derived from the experimental rotational constants, combined with theoretical vibrational and electronic corrections. Both H 2 SiS and Si 2 S are good candidates for radioastronomical detection in the circumstellar shells of evolved carbon-rich stars such as IRC+10216, because they are fairly polar and are similar in composition to the abundant astronomical molecule SiS.
doi:10.1063/1.3510732 pmid:21261352 fatcat:djcpgukljvgfhf4cyl45gi76cy