Reanalysis of the Nuclear Quadrupole Coupling in the Rotational Spectrum of N-Methylpyrrole

1994 ◽  
Vol 49 (11) ◽  
pp. 1063-1066
Author(s):  
S. R. Huber ◽  
A. Bauder
Keyword(s):  
Fourier Transform ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Least Squares Fit ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants ◽  
Pulsed Nozzle ◽  
Measured Transition

Abstract The rotational spectrum of N-methylpyrrole has been measured with pulsed nozzle Fourier transform microwave spectrometers between 6 and 38 GHz. The quadrupole hyperfine structure due to 14N has been reanalyzed in the A (m = 0) state o f the methyl internal rotation. Improved rotational constants, centrifugal distortion constants, and quadrupole coupling constants have been simultaneously determined from the measured transition frequencies in an iterative least-squares fit.

33S Nuclear Hyperfine Structure in the Rotational Spectrum of Thiazole

1993 ◽  
Vol 48 (12) ◽  
pp. 1219-1222 ◽  
Author(s):  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the 33S nuclear quadrupole coupling of thiazole- 33S in natural abundance by molecular beam Fourier transform microwave spectroscopy. In addition the 14N nuclear quadrupole coupling could be analyzed with high precision. We derived the rotational constants A = 8529.29268 (70) MHz, B = 5427.47098 MHz, and C = 3315.21676 (26) MHz, quartic centrifugal distortion constants and the quadrupole coupling constants of 33S χaa = 7.1708 (61) MHz and χbb= -26.1749 (69) MHz and of 14N χ aa = -2.7411 (61) MHz and χbb = 0.0767 (69) MHz.

The 33S Nuclear Hyperfine Structure in the Rotational Spectrum of Isothiazole

1994 ◽  
Vol 49 (11) ◽  
pp. 1059-1062
Author(s):  
J. Gripp ◽  
U. Kretschmer ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract We investigated the 33S nuclear quadrupole coupling in the rotational spectrum of isothiazole in natural abundance by molecular beam Fourier transform microwave spectroscopy. In addition the 14N nuclear quadrupole coupling could be analyzed with high precision. We derived the rotational constants A = 8275.51880(80) MHz, B = 5767.06181 (40) MHz, and C = 3396.85702(36) MHz, quartic centrifugal distortion constants, and the quadrupole coupling constants χaa (33S) = 8.7015 (57) MHz, χbb(33S) = -32.9696(60) MHz, χaa(14N) = 1.0732(47) MHz and χbb(14N) = -2.4753(46) MHz.

14N Nuclear Quadrupole Hyperfine Structure in the Rotational Spectrum of Thionyl Aniline

1991 ◽  
Vol 46 (11) ◽  
pp. 989-992 ◽  
Author(s):  
N. Heineking ◽  
J.-U. Grabow ◽  
K. Vormann ◽  
W. Stahl
Keyword(s):  
Fourier Transform ◽  
Hyperfine Structure ◽  
Molecular Beam ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants ◽  
Hyperfine Structures

AbstractNuclear quadrupole hyperfine structures have been resolved in the rotational spectrum of thionyl aniline, C6H5NSO, using pulsed molecular beam microwave Fourier transform spectroscopy. High precision nuclear quadrupole coupling constants, rotational and quartic centrifugal distortion constants have been determined from the analysis of 12 low-J transitions. Coupling constants are χaa = + 1.5730(14) MHz and (χbb - χcc)= -5.6499(13) MHz. rotational constants are A-4026.72i5(4) MHz, B = 860.64732(8) MHz, and C = 709.52027(7) MHz, and centrifugal distortion constants are ΔJ - 36.6(5) Hz, ΔJK= -107.5(20) Hz, ΔK = 703(68) Hz, δJ = 8.1(5) Hz, and δK=111(19) Hz (representation I' used).

Rotational Spectrum of Aminoborane: Centrifugal Distortion Constants and Boron and Nitrogen Hyperfine Structure

1991 ◽  
Vol 46 (9) ◽  
pp. 770-776 ◽  
Author(s):  
Kirsten Vormann ◽  
Helmut Dreizler ◽  
Jens Doose ◽  
Antonio Guarnieri
Keyword(s):  
Hyperfine Structure ◽  
Spin Rotation ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Rotational Spectra ◽  
Quadrupole Coupling ◽  
Wave Region ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

AbstractThe boron and nitrogen hyperfine structure in the rotational spectra of two aminoborane isotopomers, 11 BH2NH2 and 10BH2NH2, has been investigated and the quadrupole coupling constants of boron 10B, 11B and nitrogen 14N have been determined. We get the following results for the nuclear quadrupole coupling constants: χaa(11B) = -1.684 (14) MHz, χbb(11B) = -2.212 (11) MHz, χcc(11B) = 3.896(11) MHz, χaa(10B) = -3.481 (11) MHz, χbb(10B) = -4.623 (14) MHz, χCC(10B) = 8.104 (14) MHz and xaa(14N) = 0.095 (9) MHz, χbb(14N) = 2.091 (8) MHz, χcf4 (14N)=-2.186 (8) MHz. These nitrogen quadrupole coupling constants are those of the 11BH2 NH2 isotopomer. Additionally we were able to determine two out of the three spin rotation coupling constants caa, cbb, and ccc of boron, caa(11 B = 55.2 (26) kHz, cbb(11B) = 6.62 (36) kHz, caa (10B) = 15.26 (69) kHz and cbb(10B) = 4.94 (70) kHz. The spin rotation coupling constants ccc had to be fixed to zero in both cases. Furthermore we measured the rotational spectra in the mm-wave region to determine all quartic and several sextic centrifugal distortion constants according to Watson's A and S reduction

Boron and Nitrogen Hyperfine Structure in the Rotational Spectrum of Aminodifluoroborane

1991 ◽  
Vol 46 (10) ◽  
pp. 909-913
Author(s):  
◽  
Helmut Dreizler
Keyword(s):  
Hyperfine Structure ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Rotational Spectra ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

AbstractThe boron and nitrogen hyperfine structure in the rotational spectra of aminodifluoroborane has been investigated and the quadrupole coupling constants of 11B and nitrogen have been determined. We get the following results for the nuclear quadrupole coupling constants: Χaa(11B) = - 1.971 (6) MHz, Xbb(11B) = 0.500(11) MHz, Xcc(11B) - 2.471 (11) MHz, and Xaa(14N) = 0.890 (5) MHz, Xbb(14N) = 2.303 (7) MHz, Xcc(14N) = - 3.193 (8) MHz. Additionally we determined rotational and centrifugal distortion constants according to Watson's A reduction.

Rotational spectrum and properties of the hydrogen-bonded heterodimer H 2 O· · · HCN from pulsed-nozzle, Fourier-transform microwave spectroscopy

1984 ◽  
Vol 396 (1811) ◽  
pp. 405-423 ◽  
Keyword(s):  
Fourier Transform ◽  
Microwave Spectroscopy ◽  
Coupling Constants ◽  
Spectroscopic Constants ◽  
Rotational Spectrum ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Fourier Transform Microwave Spectroscopy ◽  
Pulsed Nozzle ◽  
Hydrogen Bonded

The ground state rotational spectrum of a hydrogen-bonded heterodimer formed from water and hydrogen cyanide has been detected and measured by using the technique of pulsed-nozzle, Fourier-transform microwave spectroscopy. Rotational constants ( B 0 , C 0 ) centrifugal distortion constants ( ∆ J , ∆ JK ) and, where appropriate, 14 N-, D- or 17 O-nuclear quadrupole coupling constants have been determined for the following isotopic species; H 2 16 O· · · HC 14 N, H 2 18 O· · · HC 14 N, H 2 16 O· · · HC 15 N, HD 16 O· · · HC 15 N, D 2 16 O· · · HC 15 N, H 2 16 O· · · DC 15 N, HD 16 O· · · DC 15 N and H 2 17 O· · · HC 15 N. An analysis of these spectroscopic constants indicates that the heterodimer is effectively planar, with a pair of equivalent protons and the arrangement H 2 O· · · HCN. The intermolecular interaction is through a hydrogen bond between HCN and H 2 O and the distance between the O and C nuclei r (O· · · C) is 3.157 Å (1Å = 10 -10 m). An interpretation of the nuclear quadrupole coupling constants leads to the conclusion that arccos <cos 2 Φ > ½ ≈ 51°, where Φ is the angle between the local C 2 axis of H 2 O and the a -axis of the complex; and that arccos <cos 2 θ > ½ ≈ 10°, where θ is the angle between the HCN axis and the a -axis. The intermolecular stretching force constant k σ = 11 Nm -1 has been determined from ∆ J .

Microwave and millimetre wave spectra of diazirine-d2: Rotational and hyperfine structure analysis and molecular structure

1985 ◽  
Vol 63 (9) ◽  
pp. 1173-1183 ◽  
Author(s):  
Udai P. Verma ◽  
Klaus Möller ◽  
Jürgen Vogt ◽  
Manfred Winnewisser ◽  
Jørn Johs. Christiansen
Keyword(s):  
Hyperfine Structure ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Millimetre Wave ◽  
Quadrupole Coupling ◽  
Internuclear Distances ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants ◽  
Line Positions

The rotational spectrum of diazirine-d2, [Formula: see text], has been recorded in the ranges 8–40 and 100–400 GHz. The hyperfine structure of the measured rotational lines has been analyzed. The analysis required the treatment of two pairs of equivalent nuclei, which is discussed in detail. The deduced deuterium nuclear-quadrupole coupling constants are[Formula: see text]The quadrupole coupling constants of the nitrogen nuclei[Formula: see text]are taken from the parent species, and the spin-rotation coupling constants are[Formula: see text]The rotational and centrifugal distortion constants have been obtained for the ground vibrational state from the analysis of the unperturbed line positions. The complete rs structure of diazirine has been determined using the rotational constants of all available isotopomers of diazirine. The internuclear distances are rs(C—N) = 148.13(24) pm, rs(C—H) = 108.03(29) pm, and rs(N—N) = 122.80(25) pm, and the bond angles are [Formula: see text] and [Formula: see text], with the HCH plane perpendicular to the NCN plane.

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.

scholarly journals Deuterium Quadrupole Coupling Constants of Deuterohalogenoacetylens

1988 ◽  
Vol 43 (8-9) ◽  
pp. 755-757 ◽  
Author(s):  
N. Heineking ◽  
M. Andolfatto ◽  
C. Kruse ◽  
W. Eberstein ◽  
H. Dreizler
Keyword(s):  
Fourier Transform ◽  
High Resolution ◽  
Fourier Transform Spectroscopy ◽  
Spin Rotation ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Rotational Transitions

Abstract Employing the high resolution of microwave Fourier transform spectroscopy, we investigated the lowest rotational transitions of fluoro-, bromo-, and iodoacetylene-d. Along with the rotational, centrifugal distortion, halogen nuclear quadrupole, and halogen spin-rotation coupling constants, we determined the deuterium quadrupole coupling constants of bromo-and iodoacetylene-d. For fluoroacetylene-d, we redetermined the deuterium nuclear quadrupole coupling constants with higher accuracy.

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