Microwave Spectra of Substituted Propenes. V. The Microwave Spectra, Barrier to Internal Rotation, and Nuclear Quadrupole Coupling Tensor of trans‐1‐Bromopropene

1969 ◽  
Vol 50 (5) ◽  
pp. 2002-2011 ◽  
Author(s):  
Robert A. Beaudet
Keyword(s):  
Internal Rotation ◽  
Coupling Tensor ◽  
Microwave Spectra ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Internal Rotation and the Chlorine Nuclear Quadrupole Coupling Tensor of 1-Chloropropane

1997 ◽  
Vol 184 (1) ◽  
pp. 60-77 ◽  
Author(s):  
Ana de Luis ◽  
M.Eugenia Sanz ◽  
Felipe J. Lorenzo ◽  
Juan C. López ◽  
José L. Alonso
Keyword(s):  
Internal Rotation ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The 33S Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of 32S, 33S Dimethyl Disulfide

1995 ◽  
Vol 50 (2-3) ◽  
pp. 131-136 ◽  
Author(s):  
H. Hartwig ◽  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Molecular Beam ◽  
Dimethyl Disulfide ◽  
Microwave Spectroscopy ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Rotation Parameters ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the rotational spectrum of 32S, 33S dimethyl disulfide in natural abundance by molecular beam Fourier transform microwave spectroscopy. We were able to determine the com­plete 33S quadrupole coupling tensor, the rotational and centrifugal distortion constants and the internal rotation parameters of the two methyl tops. The rotational constants were found to be A = 8113.8847(23) MHz, B = 2800.6203(30) MHz and C = 2557.2245 (32) MHz. The results are compared with former publications.

ChemInform Abstract: The Chlorine Nuclear Quadrupole Coupling Tensor in Chlorotrifluoroethylene.

ChemInform ◽  
1989 ◽  
Vol 20 (15) ◽  
Author(s):  
K. W. II HILLIG ◽  
E. R. BITTNER ◽  
R. L. KUCZKOWSKI ◽  
W. LEWIS-BEVAN ◽  
M. C. L. GERRY
Keyword(s):  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Microwave Spectrum of Acetyl Cyanide in the Ground and Excited States. I

1976 ◽  
Vol 31 (7) ◽  
pp. 840-846
Author(s):  
F. Scappini ◽  
H. Dreizler
Keyword(s):  
Internal Rotation ◽  
Excited States ◽  
Microwave Spectrum ◽  
Coupling Constants ◽  
Rotational Constants ◽  
Microwave Spectra ◽  
Torsion Vibration ◽  
Quadrupole Coupling ◽  
Rotation Parameters

Abstract The microwave spectra of acetyl cyanide, CH3COCN, in the ground and in the two lowest excited states have been investigated. The rotational constants and the quadrupole coupling constants have been evaluated for all these states. The internal rotation parameters have been refined with respect to previous works. Evidence for a rotation-torsion -vibration interaction has been found in the spectra of the excited states.

ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane

1997 ◽  
Vol 52 (4) ◽  
pp. 297-305 ◽  
Author(s):  
Barbara Kirchner ◽  
Hanspeter Huber ◽  
Gerold Steinebrunner ◽  
Helmut Dreizler ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
Ab Initio Calculation ◽  
Experimental Information ◽  
Coupling Constants ◽  
Basis Sets ◽  
Rotational Spectrum ◽  
Rotational Spectra ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Local Quality ◽  
Nuclear Quadrupole

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.

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