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
Full text not available from this repository.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 | ||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||
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URI: | http://kups.ub.uni-koeln.de/id/eprint/57763 |
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