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Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations
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SYSNO ASEP 0181602 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations Author(s) Zelinger, Zdeněk (UFCH-W) RID, ORCID
Dréan, P. (FR)
Walters, A. (FR)
Moreno, J. R. A. (FR)
Bogey, M. (FR)
Pernice, H. (DE)
Ahsen von, S. (DE)
Willner, H. (DE)
Breidung, J. (DE)
Thiel, W. (DE)
Bürger, H. (DE)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 118, č. 3 (2003), s. 1214-1220Number of pages 7 s. Language eng - English Country US - United States Keywords coupled-cluster method ; correlated molecular calculations ; Gaussian-basis sets Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects OC 715.50 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) IAA3040101 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4040901 - UFCH-W Annotation Low pressure pyrolysis at 600 K of bis(fluoroformyl) peroxide, FC(O)OOC(O)F, yields the fluorocarboxyl radical, FCO2, in a concentration high enough to allow its detection by millimeter wave and infrared spectroscopy. The radical was first identified from its high resolution infrared spectrum obtained using a Fourier transform infrared interferometer. Observation and identification of its millimeter wave (MMW) spectrum were made possible by reliable ab initio calculations at the level of open-shell coupled cluster theory using large basis sets. The excellent agreement between the experimental and theoretical results confirms the structure of the FCO2 radical and the efficiency of the synthesis. The analysis of the MMW spectrum has given a set of ground state parameters including rotational, quartic centrifugal distortion, fine and hyperfine constants. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2004
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