Millimetre-wave spectrum of HC17O+. Experimental and theoretical determination of the quadrupole coupling constant of the 17O nucleus

2001 ◽  
Vol 79 (2-3) ◽  
pp. 359-366 ◽  
Author(s):  
L Dore ◽  
C Puzzarini ◽  
G Cazzoli
Keyword(s):  
Wave Spectrum ◽  
Quadrupole Coupling Constant ◽  
Basis Sets ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Millimetre Wave ◽  
Quadrupole Coupling ◽  
Self Consistent Field ◽  
Centrifugal Distortion Constants

The millimetre-wave spectrum of HC17O+ has been analyzed up to 348.2 GHz by recording the J = 2 [Formula: see text] 1 and J = 4 [Formula: see text] 3 rotational transitions. Present measurements and the previous detection of the J = 1 [Formula: see text] 0 transition carried out in this laboratory allowed us to determine accurate values of the rotational and centrifugal distortion constants, and of the nuclear quadrupole coupling (χ) and spin-rotation constants. Moreover, χ has been evaluated from the electric field gradient at the oxygen nucleus calculated by using the multiconfiguration self-consistent field approach plus subsequent multireference configuration interaction computation, employing basis sets of quadruple zeta quality. Excellent agreement with experiment has been obtained. In addition, the molecular dipole moment has been calculated at the same level of accuracy. PACS No.: 33.20Bx

Microwave and Millimeterwave Spectrum of Bromofluoroacetylene (Br—C≡C—F)

1982 ◽  
Vol 37 (12) ◽  
pp. 1449-1453 ◽  
Author(s):  
M. Andolfatto ◽  
B. Kleibömer ◽  
A. Guarnieri
Keyword(s):  
Dipole Moment ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Natural Abundance ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Quadrupole Coupling ◽  
Centrifugal Distortion Constants

AbstractThe microwave and millimeterwave spectra of Bromofluoroacetylene 79Br-C ≡ C-F and 81Br-C ≡ C-F in natural abundance have been investigated. The molecule has been found to be linear. The rotational constant, the centrifugal distortion constants Do, the Bromine quadrupole coupling constant and the electrical dipole moment have been determined.Some r0-structures have been calculated assuming different values for the C ≡ C distance.

Millimetre wave spectrum of methyl mercaptan

1980 ◽  
Vol 58 (11) ◽  
pp. 1640-1648 ◽  
Author(s):  
R. M. Lees ◽  
M. Ali Mohammadi
Keyword(s):  
Interstellar Medium ◽  
Least Squares ◽  
Wave Spectrum ◽  
Methyl Mercaptan ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Millimetre Wave ◽  
Torsion Vibration ◽  
Vibration Rotation ◽  
Centrifugal Distortion Constants

An investigation of the rotational spectrum of CH332SH, one of the most recent molecules to be detected in the interstellar medium, has been carried out over the 25–107 GHz region. The frequencies of a-type Δk = 0 R-branch transitions have been measured for the J = 1 ← 0 up to J = 4 ← 3 multiplets for torsional states νt = 0–3. In addition, many P-, Q-, and R-branch transitions with Δk ≠ 0 have been identified in order to provide a catalogue of lines for potential radio astronomical applications. Improved values of rotational and centrifugal distortion constants, a-type torsion–vibration–rotation interaction constants, and torsional barrier parameters (V3 = 444.76 cm−1; effective V6 = −2.07 cm−1) have been determined from least-squares analyses of the spectra.

The Use of Deuterium Magnetic Resonance in the Determination of the Structure and Location of the Anilinium Ion in an Aqueous Anisotropic Surfactant Solution

1975 ◽  
Vol 53 (18) ◽  
pp. 2755-2762 ◽  
Author(s):  
Peter Diehl ◽  
Alan S. Tracey
Keyword(s):  
Surfactant Solution ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Coordinate Systems ◽  
Similar Extent ◽  
Proton Proton ◽  
Quadrupole Coupling ◽  
Chain Axis ◽  
Oppositely Charged

Anisotropic soap solutions containing the anilinium ion have been studied by n.m.r. techniques. The partially averaged proton–proton dipole couplings were used to obtain the relative positions of the hydrogen nuclei of the phenyl ring. Deuterium quadrupole splittings from the deuterium enriched ion provided information concerning the quadrupole coupling constant, QD, the asymmetry parameter, η, and the angles that the C—D bonds make with the coordinate systems axes. Quadrupole splittings from the deuterium enriched decylsulfate simultaneously with those from the anilinium ion established that the C2 axis of the ion on an average lies parallel to the decylsulfate chain axis and is ordered to a similar extent. It is concluded that the aromatic ring is incorporated into the superstructure of the soap solution and that the —NH3+ group protrudes into the electrical double layer where it interacts with the oppositely charged decylsulfate and with water.

scholarly journals Determination of the Quadrupole Coupling Constant in theN14Atomic Ground State

1970 ◽  
Vol 24 (5) ◽  
pp. 195-197 ◽  
Author(s):  
S. B. Crampton ◽  
H. C. Berg ◽  
H. G. Robinson ◽  
N. F. Ramsey
Keyword(s):  
Ground State ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Coupling

Determination of deuteron quadrupole coupling constant in the liquid state

1974 ◽  
pp. 141 ◽  
Author(s):  
Lloyd M. Jackman ◽  
Edward S. Greenberg ◽  
Nikolaus M. Szeverenyi ◽  
Gerd K. Schnorr
Keyword(s):  
Liquid State ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Coupling
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