Universität zu Köln

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

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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
Creators:	Creators Email ORCID ORCID Put Code Sun, Wenhao UNSPECIFIED orcid.org/0000-0002-2221-0362 UNSPECIFIED Davis, Rebecca L. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED UNSPECIFIED UNSPECIFIED Harding, Michael E. UNSPECIFIED UNSPECIFIED UNSPECIFIED van Wijngaarden, Jennifer UNSPECIFIED orcid.org/0000-0001-6073-1153 UNSPECIFIED
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
Uncontrolled Keywords:	Keywords Language GAUSSIAN-BASIS SETS; SULFUR-CARBON CHAINS; ROTATIONAL SPECTRA; LABORATORY DETECTION; MICROWAVE-SPECTRUM; ASTRONOMICAL IDENTIFICATION; VIBRATIONAL FREQUENCIES; EQUILIBRIUM STRUCTURE; QUANTUM MONODROMY; ISOCYANIC ACID Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/17294