Thorwirth, Sven, Harding, Michael E., Dudek, John B. and McCarthy, Michael C. (2018). Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide. J. Mol. Spectrosc., 350. S. 10 - 18. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

Semi-experimental equilibrium and high-level quantum-chemical structures are reported for three hydrocarbons containing the vinyl (H2C = CH-) group: vinyl acetylene, vinyl diacetylene and vinyl cyanide. Semi-experimental equilibrium structures have been obtained through a combination of new experimental results from Fourier transform microwave spectroscopy combined with force field calculations performed at the coupled-cluster singles and doubles model augmented by a perturbative correction for triple excitations, CCSD(T), level of theory. Comparison against equilibrium structures obtained by high-level CCSD(T) computations employing large correlation-consistent basis sets with up to 1090 basis functions yields excellent agreement. From this combined study, we find the carbon atom backbone in the vinyl group is largely unaffected when bound to different substituents, such as -H, -CCH, -C4H, -CN. (C) 2018 Elsevier Inc. All rights reserved.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Thorwirth, SvenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Harding, Michael E.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Dudek, John B.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
McCarthy, Michael C.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-178553
DOI: 10.1016/j.jms.2018.05.001
Journal or Publication Title: J. Mol. Spectrosc.
Volume: 350
Page Range: S. 10 - 18
Date: 2018
Publisher: ACADEMIC PRESS INC ELSEVIER SCIENCE
Place of Publication: SAN DIEGO
ISSN: 1096-083X
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
SUBMILLIMETER-WAVE SPECTRUM; GAUSSIAN-BASIS SETS; DIPOLE-MOMENT; ROTATIONAL SPECTROSCOPY; MICROWAVE-SPECTRA; 2ND DERIVATIVES; 2ND-ROW ATOMS; MANY-BODY; VINYLACETYLENE; CCSD(T)Multiple languages
Physics, Atomic, Molecular & Chemical; SpectroscopyMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/17855

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