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Title:ROTATIONAL SPECTRA AND STRUCTURAL DETERMINATION OF HCCNCS
Author(s):Sun, Wenhao
Contributor(s):van Wijngaarden, Jennifer; Davis, Rebecca
Subject(s):Mini-symposium: ALMA's Molecular View
Abstract:The ground state of HCCNCS, prepared by high voltage electric discharge of a gas mixture of acetylene and chem{CH_3NCS} in neon during supersonic expansion, was studied using both chirped pulse Fourier transform microwave (cp-FTMW) and Balle Flygare FTMW spectrometers. The pure rotational spectra were measured for the parent, $^{34}$S, and three $^{13}$C isotopologues in natural abundance and the $^{14}$N nuclear quadrupole hyperfine structure was resolved. The observed spectra are consistent with a linear or quasilinear ground state of HCCNCS. The corresponding rotational constants were used to derive the substitution (r$_{s}$) and effective ground state (r$_{0}$) geometries. Supporting calculations at the MP2/cc-pVQZ and CCSD(T)/cc-pVQZ (expanded basis cc-pV(Q+d)Z for sulfur) levels of theory reveal that the potential energy surface is virtually flat around the minimum and yield an equilibrium structure (r$_{e}$) that is consistent with experiment.
Issue Date:6/22/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96963
DOI:10.15278/isms.2017.RF08
Date Available in IDEALS:2017-07-27


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