Details
| Original language | English |
|---|---|
| Pages (from-to) | 297-305 |
| Number of pages | 9 |
| Journal | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Volume | 52 |
| Issue number | 4 |
| Publication status | Published - 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 subject areas
- Mathematics(all)
- Mathematical Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, Vol. 52, No. 4, 04.1997, p. 297-305.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
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
PY - 1997/4
Y1 - 1997/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0039330174&partnerID=8YFLogxK
U2 - 10.1515/zna-1997-0401
DO - 10.1515/zna-1997-0401
M3 - Article
AN - SCOPUS:0039330174
VL - 52
SP - 297
EP - 305
JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
SN - 0932-0784
IS - 4
ER -