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MICROWAVE-SPECTRUM OF SULFURYL CHLORIDE FLUORIDE, SO2CLF - STRUCTURE, HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD

TitleMICROWAVE-SPECTRUM OF SULFURYL CHLORIDE FLUORIDE, SO2CLF - STRUCTURE, HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD
Publication TypeJournal Article
Year of Publication1994
AuthorsMuller, HSP, Gerry, MCL
JournalJournal of the Chemical Society-Faraday Transactions
Volume90
Pagination2601-2610
Date PublishedSep
Type of ArticleArticle
ISBN Number0956-5000
KeywordsDIODE-LASER SPECTROSCOPY, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, ROTATIONAL SPECTRA
Abstract

The pure rotational spectrum of sulfuryl chloride fluoride, SO2CIF, has been investigated in the frequency range 5.6-24.0 GHz using a pulsed molecular beam microwave Fourier-transform spectrometer. Between 48 and 170 lines of 8 to 26 rotational transitions have been observed for the six isotopomers SO2CIF, SO2 (CIF)-C-37, (SO2CIF)-S-34, (SO2)-S-34 (CIF)-C-37, SO (OCIF)-O-18 and (SOOCIF)-O-18-C-37 (unlabelled atoms indicate O-16, F-19, S-32 and (CI)-C-35) in natural isotopic abundance. The rotational and quartic centrifugal distortion constants have been determined, r(O), r(Delta P) and r(S)-type structural parameters have been evaluated. A harmonic force field has been calculated to derive ground-state average and estimated equilibrium geometries. The description of the normal modes in terms of internal coordinates is discussed. Chlorine and fluorine hyperfine structures have been resolved, allowing quadrupole coupling (including chi(bc) for the isotopomers containing O-18) and spin-rotation constants to be determined. Variations in the chlorine quadrupole coupling constants with different isotopomers have allowed the CI quadrupole tenser to be diagonalized and indicate that its z-axis coincides with the SCI bond.

URL<Go to ISI>://A1994PJ67600001