FOURIER-TRANSFORM MICROWAVE SPECTROSCOPY OF HCCNSi AND NCNSi
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Publisher:Ohio State University
By means of Fourier transform microwave spectroscopy of a supersonic jet, the pure rotational spectra of the silicon-bearing chain molecules silaisocyanoacetylene, HCCNSi, and cyanosilaisocyanide, NCNSi, have been studied for the first time. The molecules were observed in low-current dc discharges through appropriate gas mixtures comprising CH$_3$CN/SiH$_4$ and cyanogen/SiH$_4$ heavily diluted in neon. %using %Fourier transform microwave spectroscopy up to XX\,GHz Spectroscopic searches and identification were based on predictions from high-level quantum-chemical calculations at the CCSD(T) level of theory in combination with large basis sets. %performed using the %CFOUR suite of programsrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wullen. %for the current version, %see http://www.cfour.de.} Excellent agreement between experimental and calculated molecular parameters is found. In addition to the parent isotopic species, rotational lines of rare isotopologs were also observed. Because of the close relationship of these two species to known astronomical molecules and due to their sizable dipole moments of $\mu=1.4$\,D (HCCNSi) and $\mu=5.4$\,D (NCNSi) both are plausible targets for future astronomical searches using large radio telescopes.
Author Institution: I. Physikalisches Institut, Universitat zu Koln, 50937 Koln, Germany; Department of Chemistry, University of Hawaii at Manoa, Honolulu, HI 96822, U.S.A.; Harvard-Smithsonian Center; for Astrophysics, 60 Garden; Street, Cambridge, MA 02138, U.S.A. and; School of Engineering and; Applied Sciences, Harvard University, 29; Oxford Street, Cambridge; Ma 02138, U.S.A