Salomon, Thomas, Dudek, John B., Chernyak, Yury, Gauss, Juergen and Thorwirth, Sven (2021). Experimental and quantum-chemical characterization of heavy carbon subchalcogenides: Infrared detection of SeC3Se. J. Mol. Spectrosc., 378. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

High-resolution infrared studies of laser ablation products from carbon-selenium targets have revealed a new vibrational band at 2057 cm(-1) that is identified as the nu(3) vibrational fundamental of the SeC3Se cluster. Because of the rich isotopic composition of selenium and the heavy nuclear masses involved, the vibrational band shows a relatively compact and complex structure despite the simple linear geometric arrangement. Overall, rotational-vibrational lines of six isotopologues could be assigned and fitted permitting the derivation of an accurate selenium-carbon bond length. Spectroscopic analysis has been greatly supported by high-level quantum-chemical calculations of the molecular structure and the harmonic and anharmonic force fields performed at the CCSD(T) level of theory. Scalar-relativistic effects on the molecular structure were also considered but found of little importance. (C) 2021 Elsevier Inc. All rights reserved.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Salomon, ThomasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Dudek, John B.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Chernyak, YuryUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Gauss, JuergenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Thorwirth, SvenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-577636
DOI: 10.1016/j.jms.2021.111456
Journal or Publication Title: J. Mol. Spectrosc.
Volume: 378
Date: 2021
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
CORRELATED MOLECULAR CALCULATIONS; VIBRATIONALLY EXCITED-STATES; ANALYTIC 2ND DERIVATIVES; LINEAR SILICON CARBIDES; GAUSSIAN-BASIS SETS; 5 MU-M; ROTATIONAL SPECTRA; MICROWAVE-SPECTRUM; MANY-BODY; SPECTROSCOPYMultiple languages
Physics, Atomic, Molecular & Chemical; SpectroscopyMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/57763

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