Sun, Wenhao ORCID: 0000-0002-2221-0362, Davis, Rebecca L., Thorwirth, Sven, Harding, Michael E. and van Wijngaarden, Jennifer ORCID: 0000-0001-6073-1153 (2018). A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS. J. Chem. Phys., 149 (10). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690
Full text not available from this repository.Abstract
The rotational spectrum of the parent isotopic species of HCCNCS, along with those of three C-13 singly substituted variants and one S-34 minor isotopologue, has been observed with high resolution using Fourier transform microwave spectroscopy from 4 to 26 GHz. Based on the observed spectral pattern and assignment of the N-14 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. Published by AIP Publishing.
Item Type: | Journal Article | ||||||||||||||||||||||||
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URN: | urn:nbn:de:hbz:38-172943 | ||||||||||||||||||||||||
DOI: | 10.1063/1.5048411 | ||||||||||||||||||||||||
Journal or Publication Title: | J. Chem. Phys. | ||||||||||||||||||||||||
Volume: | 149 | ||||||||||||||||||||||||
Number: | 10 | ||||||||||||||||||||||||
Date: | 2018 | ||||||||||||||||||||||||
Publisher: | AMER INST PHYSICS | ||||||||||||||||||||||||
Place of Publication: | MELVILLE | ||||||||||||||||||||||||
ISSN: | 1089-7690 | ||||||||||||||||||||||||
Language: | English | ||||||||||||||||||||||||
Faculty: | Unspecified | ||||||||||||||||||||||||
Divisions: | Unspecified | ||||||||||||||||||||||||
Subjects: | no entry | ||||||||||||||||||||||||
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Refereed: | Yes | ||||||||||||||||||||||||
URI: | http://kups.ub.uni-koeln.de/id/eprint/17294 |
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