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A LABORATORY AND THEORETICAL INVESTIGATION OF THE SILICON SULFUR MOLECULES H$_2$SiS AND Si$_2$S

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/33490

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Title: A LABORATORY AND THEORETICAL INVESTIGATION OF THE SILICON SULFUR MOLECULES H$_2$SiS AND Si$_2$S
Creators: McCarthy, Michael C.; Thaddeus, Patrick; Gupta, Harshal; Thorwirth, Sven; Gauss, Jürgen
Issue Date: 2008
Abstract: By means of Fourier transform microwave spectroscopy of a molecular beam, the rotational spectra of two small silicon sulfur molecules, the H$_2$SiS chain and the Si$_2$S ring, have been detected in the centimeter-wave band. Precise rotational and centrifugal distortion constants have been determined for both closed-shell species. Empirical equilibrium ($r_e^{emp}$) structures have been derived for both from the experimental rotational constants of the normal and rare isotopic species corrected for zero point vibrational effects through a quantum-chemical evaluation of the harmonic force fields. These structures compare very well with high-level theoretical structures obtained using the CCSD(T) method in combination with large basis sets up to cc-pwCVQZ. Because H$_2$SiS and Si$_2$S are closely-related in composition to the abundant astronomical molecule, SiS, and are calculated to be fairly polar, they are good candidates for radioastronomical detection in IRC+10216 and circumstellar shells of other evolved carbon stars.
URI: http://hdl.handle.net/1811/33490
Other Identifiers: 2008-RB-06
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