A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS

Simple item page
dc.contributor.authorSUN, WENHAO
dc.contributor.authorDavis, Rebecca L
dc.contributor.authorThorwirth, Sven
dc.contributor.authorHarding, Michael
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-26T18:00:33Z
dc.date.available2021-10-26T18:00:33Z
dc.date.issued2018-09-12
dc.date.submitted2021-10-26T17:17:02Zen_US
dc.description.abstractThe 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.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationSun, 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.en_US
dc.identifier.doi10.1063/1.5048411
dc.identifier.urihttp://hdl.handle.net/1993/36078
dc.language.isoengen_US
dc.publisherJournal of Chemical Physicsen_US
dc.rightsopen accessen_US
dc.subjectelectric dischargeen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectquantum chemistry calculationsen_US
dc.subjectpotential energy surfaceen_US
dc.subjectstructure determinationen_US
dc.titleA highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCSen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
Files
Original bundle
Now showing 1 - 2 of 2
Thumbnail Image
Name:
HCCNCS-JCP-2018-Sep12.pdf
Size:
619.7 KB
Format:
Adobe Portable Document Format
Description:
Main article
Download
Thumbnail Image
Name:
HCCNCS-JCP-SI-2018-Sep12.pdf
Size:
304.38 KB
Format:
Adobe Portable Document Format
Description:
Supporting Information
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.24 KB
Format:
Item-specific license agreed to upon submission
Description:
Download
Collections
University of Manitoba Scholarship
Faculty of Science Scholarly Works