Rotational spectra and structural determination of HCCNCS

Sun, Wenhao

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https://hdl.handle.net/2142/96963 Copy

Description

Title

Rotational spectra and structural determination of HCCNCS

Author(s)

Sun, Wenhao

Contributor(s)

• van Wijngaarden, Jennifer
• Davis, Rebecca

Issue Date

2017-06-22

Keyword(s)

Atacama Large Millimeter/submillimeter Array (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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96963

DOI

https://doi.org/10.15278/isms.2017.RF08

Copyright and License Information

Copyright 2017 Wenhao Sun

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