A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS
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Date
2018-09-12
Authors
SUN, WENHAO
Davis, Rebecca L
Thorwirth, Sven
Harding, Michael
van Wijngaarden, Jennifer
Journal Title
Journal ISSN
Volume Title
Publisher
Journal of Chemical Physics
Abstract
The rotational spectrum of the parent isotopic species of HCCNCS, along with those of three 13C singly substituted variants and one 34S minor isotopologue, has been observed with high resolution using Fourier transform microwave (FTMW) spectroscopy from 4-26 GHz. Based on the observed spectral pattern and assignment of 14N nuclear quadrupole hyperfine structure, the geometry of HCCNCS is effectively linear which is further supported by the observation of l-type doubling for rotational transitions in an excited bending state of the parent HCCNCS. The experimental observations are supported by high level quantum chemical calculations using the coupled-cluster singles and doubles model augmented by a perturbative correction for triple excitations, CCSD(T), level of theory that reveal an extremely shallow potential energy well along the CNC bending angle with a surprising basis set dependence.
Description
Keywords
electric discharge, microwave spectroscopy, quantum chemistry calculations, potential energy surface, structure determination
Citation
Sun, W.; Davis, R. L.; Thorwirth, S.; Harding, M. E.; van Wijngaarden, J. A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS. J. Chem. Phys. 2018, 149, 104304.