Ab initio calculation of 33S quadrupole coupling constants. Reanalysis of the 33S hyperfine structure in the rotational spectrum of Thiirane

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Barbara Kirchner
  • Hanspeter Huber
  • Gerold Steinebrunner
  • Helmut Dreizler
  • Jens Uwe Grabow
  • Ilona Merke

Organisationseinheiten

Externe Organisationen

  • Universität Basel
  • Christian-Albrechts-Universität zu Kiel (CAU)
  • Rheinisch-Westfälische Technische Hochschule Aachen (RWTH)
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Details

OriginalspracheEnglisch
Seiten (von - bis)297-305
Seitenumfang9
FachzeitschriftZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Jahrgang52
Ausgabenummer4
PublikationsstatusVeröffentlicht - Apr. 1997

Abstract

We present quantum chemical calculations on the MP4(SDQ) level with basis sets of high local quality to determine the nuclear quadrupole coupling tensor of 33S in a series of molecules, which were investigated up to now by microwave spectroscopy. The analysis of the nuclear quadrupole coupling in the rotational spectra provided experimental information on the tensors. As an example for such an analysis, improved values for thiirane. C2H433S, are given: χaa = -32.9425(78) MHz, χbb = -16.402(14) MHz, χcc = 49.345(14) MHz.

ASJC Scopus Sachgebiete

Zitieren

Ab initio calculation of 33S quadrupole coupling constants. Reanalysis of the 33S hyperfine structure in the rotational spectrum of Thiirane. / Kirchner, Barbara; Huber, Hanspeter; Steinebrunner, Gerold et al.
in: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, Jahrgang 52, Nr. 4, 04.1997, S. 297-305.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

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abstract = "We present quantum chemical calculations on the MP4(SDQ) level with basis sets of high local quality to determine the nuclear quadrupole coupling tensor of 33S in a series of molecules, which were investigated up to now by microwave spectroscopy. The analysis of the nuclear quadrupole coupling in the rotational spectra provided experimental information on the tensors. As an example for such an analysis, improved values for thiirane. C2H433S, are given: χaa = -32.9425(78) MHz, χbb = -16.402(14) MHz, χcc = 49.345(14) MHz.",
author = "Barbara Kirchner and Hanspeter Huber and Gerold Steinebrunner and Helmut Dreizler and Grabow, {Jens Uwe} and Ilona Merke",
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Download

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T1 - Ab initio calculation of 33S quadrupole coupling constants. Reanalysis of the 33S hyperfine structure in the rotational spectrum of Thiirane

AU - Kirchner, Barbara

AU - Huber, Hanspeter

AU - Steinebrunner, Gerold

AU - Dreizler, Helmut

AU - Grabow, Jens Uwe

AU - Merke, Ilona

N1 - Funding Information: ingto n 99352, USA, and funded by the U.S. Department

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Y1 - 1997/4

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