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MICROWAVE SPECTROSCOPIC INVESTIGATION OF THIONYL CHLORIDE, SOCL2 - HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD

TitleMICROWAVE SPECTROSCOPIC INVESTIGATION OF THIONYL CHLORIDE, SOCL2 - HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD
Publication TypeJournal Article
Year of Publication1994
AuthorsMuller, HSP, Gerry, MCL
JournalJournal of the Chemical Society-Faraday Transactions
Volume90
Pagination3473-3481
Date PublishedDec
Type of ArticleArticle
ISBN Number0956-5000
KeywordsCRYSTAL-STRUCTURES, DIODE-LASER SPECTROSCOPY, PARAMETERS, ROTATIONAL SPECTRA, SCL2, SULFUR DICHLORIDE
Abstract

The rotational spectrum of the most abundant isotopomer of thionyl chloride, S-32 O-16 Cl-35(2), has been recorded in the frequency range 7.8-24.7 GHz using a pulsed molecular-beam microwave spectrometer. 262 lines of 27 rotational transitions (b- and c-type) have been used to determine rotational and quartic centrifugal distortion constants and the complete Cl-35 nuclear quadrupole coupling tenser, as well as spin-rotation coupling constants. Whereas the diagonal quadrupole coupling constants in the inertial axis system agree with those from previous microwave studies, disagreement is observed for the principal values chi(zz) (-63.8 MHz) and eta (-0.0143). However, the value of chi(zz) is in good agreement with those derived from solid-state NQR measurements. The centrifugal distortion constants together with vibrational wavenumbers and amplitudes have been used to refine the harmonic force field. The principal quadrupole coupling constants and the force constants are compared with those of related molecules, and the latter have been used to propose a reassignment of two vibrational bands of the related molecule, SO2Cl2.

URL<Go to ISI>://A1994PV28600001