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

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

121Sb NMR and SCF-MS-Xα Studies of Quadrupole Interaction and The Electronic Structure of Mixed-Valence Compound, Cs2SbCl6

1996 ◽  
Vol 51 (5-6) ◽  
pp. 672-676 ◽  
Author(s):  
Takahiro Ueda ◽  
Nobuo Nakamura
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ground State ◽  
Mixed Valence ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Nmr Spectrum ◽  
Quadrupole Coupling ◽  
Mixed Valence Compound ◽  
Complex Anions

Cs2SbCl6 is known as a typical mixed-valence compound. It crystallizes into a tetragonal space group I41/amd and contains two different complex anions, Sb(III)Cl3-6 and Sb(V)Cl-6 . The dark blue color of this compound has been considered to originate from a charge transfer between the above two anions. In order to study the electronic structure of these complex anions and the existence of charge transfer between them we measured the 121Sb NMR spectrum and carried out molecular orbital calculations on the electronic states of these anions. The 121Sb NMR spectrum consists of two peaks at 0 and 30 kHz which can be assigned to the central transition of 121Sb in Sb(V)Cl-6 and Sb(III)Cl3-6 , respectively. The line shape analyses of the spectra led to nuclear quadrupole coupling constants of nearly zero for Sb(V)Cl-6 and 4.9 ± 0.5 MHz for Sb(III)Cl3-6 at room temperature. The quadrupole coupling constant of 121Sb(III) decreases steadily on heating. The calculations of the electronic ground state energies of both anions were calculated by the MS-Xα molecular orbital method. The calculated charge-transfer band from the A1g state of Sb(III)Cl3-6 to the A1g state of Sb(V)Cl-6 appears at 610 nm and can account for the experimental electronic spectrum, the calculated quadrupole coupling constant in Sb(III)Cl3-6 however is far larger than the experimental one. The contribution of the charge-transferred state to the ground state is negligible and so the temperature dependence of the quadrupole coupling constant of 121Sb(III) is attributed to an anisotropic thermal expansion of the compound.

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.

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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