Electric Quadrupole Moment of the 14N Nucleus Determined by ab initio Cl Calculation on NH3

1986 ◽  
Vol 41 (1-2) ◽  
pp. 163-165 ◽  
Author(s):  
Tae-Kyu Ha
Keyword(s):  
Electric Field Gradient ◽  
Ab Initio ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Electric Quadrupole Moment ◽  
Coupling Constant ◽  
Hartree Fock ◽  
Quadrupole Coupling ◽  
Constant E

Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with largebasis set (including ƒ functions on N and d functions on H) and the experimental nuclearquadrupole coupling constant (e Q q) for nitrogen in NH3, an improved value o f the quadrupole moment of 14N is proposed as Q (14N ) = 2.08 x 10-26cm2. The value calculated using a wavefunctionnear the Hartree-Fock limit enlarged ≈ 10% by the Cl treatment.

NUCLEAR ELECTRIC QUADRUPOLE INTERACTION IN SINGLE CRYSTALS

1952 ◽  
Vol 30 (3) ◽  
pp. 270-289 ◽  
Author(s):  
G. M. Volkoff ◽  
H. E. Petch ◽  
D. W. L. Smellie
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Gradient Tensor ◽  
Absolute Value ◽  
Principal Axes ◽  
Quadrupole Coupling

Pound's theory of the dependence of electric quadrupole splitting of nuclear magnetic resonance absorption lines in a single crystal on the orientation of the crystal in an external magnetic field is extended to cover the case of a crystal with nonaxially symmetric electric field gradient at the site of the nuclei being investigated. It is shown that an experimental study of the angular dependence of this splitting for three independent rotations of the crystal about any three mutually perpendicular axes will yield complete information about the orientation of the principal axes and the degree of axial asymmetry of the electric field gradient tensor at the site of the nuclei, and also will give the absolute value of the quadrupole coupling constant for those nuclei.The authors' experiments on the splitting of the Li7 absorption lines in a single crystal of LiAl(SiO3)2 (spodumene) are described and are used to illustrate the theory. The absolute value of the quadrupole coupling constant for the Li7 nuclei in spodumene is found to be [Formula: see text]. per sec. The axial asymmetry parameter of the field gradient tensor at the site of the Li nuclei is found to be η≡(ϕxx−ϕvv)ϕzz=0.79 ± 0.01. One of the principal axes of this tensor (the y axis corresponding to the eigenvalue of intermediate magnitude) is experimentally found to coincide with the b crystallographic axis of monoclinic spodumene as required by the known symmetry of the crystal. The other two principal axes are in the ac plane, the z axis (corresponding to the eigenvalue ϕzz of greatest magnitude) lying between the a and c axes at an angle of 48° ± 2° with the c axis.

The Temperature Dependence of 121,123Sb, 35Cl, 79,81Br and 127I NQR Spectra in Complexes Cs3Sb2X9 (X = Cl, Br, I)

2000 ◽  
Vol 55 (1-2) ◽  
pp. 134-138 ◽  
Author(s):  
L. A. Zemnukhova ◽  
S. I. Kuznetsov ◽  
G. A. Fedorishcheva ◽  
R. L. Davidovich
Keyword(s):  
Electric Field ◽  
Aqueous Solutions ◽  
Electric Field Gradient ◽  
Temperature Dependence ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Transition ◽  
Quadrupole Coupling ◽  
Coeffi Cients ◽  
Constant E

The 123,123Sb, 35Cl, 79,81Br and 127I NQR Spectra of the complexes Cs3Sb2X9 (X = Cl, Br, I), prepared from CsX and SbX3 aqueous solutions, were studied at 77-400 K. Analysis of the^ temperature coeffi-cients of the quadrupole transition frequency (v), quadrupole coupling constant (e2Qqzz) and asymme-try parameter of the electric field gradient (η) was carried out.

Theory of Nuclear Quadrupole Interactions in Solid Fluoromethanes with Implanted 19F* Nuclei. Coupling of HF* and Host Molecule

1996 ◽  
Vol 51 (5-6) ◽  
pp. 565-571
Author(s):  
G. Gowri ◽  
Tina Briere ◽  
Sudha Srinivas ◽  
Hwa-Suck Cho ◽  
T.P. Das ◽  
...  
Keyword(s):  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Nuclear Quadrupole Interactions ◽  
Field Gradients ◽  
Quadrupole Coupling ◽  
Constant E ◽  
Total Energies

Abstract The Quadrupole Coupling Constant e2qQ and Asymmetry Parameter η of fluorine for fluorine-substitute methane compounds are calculated using the Hartree-Fock Roothaan procedure. Our results are compared with experimental data from measurements by the Time Differential Perturbed Angular Distribution (TDPAD) technique using excited 19F* (spin 5/2) nuclei. The theoretical e2qQ’s for the 19F* nuclei in the fluoromethanes are in good agreement with experimental results. For CH2F2 and CHClF2 molecules, where finite η are expected from symmetry considerations, our results for η are small, 0.12 and 0.05 respectively, in agreement with experimental observation. Besides the 19F* coupling constants associated with the C-F bonds in fluoromethanes, additional interesting NQI parameters, close to those in solid hydrogen fluoride, are observed in the TDPAD measurements. It is demonstrated through investigations of the total energies and electric field gradients that these additional NQI parameters for the fluoromethanes can be explained by a HF* molecule hydrogen-bonded through the hydrogen to a fluorine atom in the host molecular systems. This complexing of an ionic molecule to the host molecules in organic solids containing strongly electronegative atoms is expected to be a general feature in both implantation and conventional techniques.

FT-NMR Detection of 45Sc, 49Ti and 93Nb in TiO2 Single Crystal

1998 ◽  
Vol 53 (6-7) ◽  
pp. 549-551
Author(s):  
K. Sato ◽  
S. Takeda ◽  
S. Fukuda ◽  
T. Minamisono ◽  
M. Tanigaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Stable Isotope ◽  
Single Crystal ◽  
Field Gradient ◽  
Quadrupole Moment ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Electric Quadrupole Moment ◽  
Coupling Constant ◽  
Quadrupole Coupling

Abstract In order to determine the electric quadrupole moment of the short-lived β-emitter 41Sc from the quadrupole coupling constant in TiO2 , we measured the field gradient by detecting the Fourier-Transformed-NMR of stable isotope 45Sc doped in TiO2. Also, in order to study the electronic structure of impurities systematically, EFGs were measured for 45Sc, 49Ti and 93Nb in a TiO2 ingle single crystal.

Über die chemische Bindung in Gold(I)-jodid

1966 ◽  
Vol 21 (11) ◽  
pp. 1025-1027 ◽  
Author(s):  
Paul Machmer
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Coupling ◽  
Constant E

The molecular electric field gradient (e qzz)610 at the nucleus of the gold isotope 197 is 42,7 · 1015 esu cm-3 according to our calculations. This value was used in calculating the quadrupole coupling constant in AuI and agreement is found with the experimental quadrupole coupling constant (e2 Q qzz)/h=508.296 MHz, if 50% s2-hybridisation and 21% ionicity are attributed to the gold-iodine bond. The ionicity in AuI is perhaps greater than in AuCl, as is indicated by the lower quadrupole coupling constant of Au197 in Aul.( (e2 Q qzz) /h=508,296 MHz in AuI, 514,150 MHz in AuCl 1.) This result is discussed with respect to the Townes-Dailey rule

Molecular Electric Quadrupole Moment, Magnetic Susceptibility Tensor and Deuterium Quadrupole Coupling Constant in Cyanoacetylene

1984 ◽  
Vol 39 (11) ◽  
pp. 1092-1103 ◽  
Author(s):  
W. H. Stolze ◽  
D. H. Sutter
Keyword(s):  
Quadrupole Moment ◽  
Zeeman Effect ◽  
Center Of Mass ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Electric Quadrupole Moment ◽  
Coupling Constant ◽  
Magnetic Susceptibility Tensor ◽  
Quadrupole Coupling ◽  
Hyperfine Splittings

The rotational Zeeman effect in the J → J′ = 0 → 1 and 1 → 2 rotational transitions has been observed for H-C≡C-C≡14N, D-C≡C-C≡14N, D-C≡C-C=15N, and H-C≡C-C=I5N using a microwave bridge superheterodyne spectrometer. From the experimental g⊥-values, susceptibility anisotropies and rotational constants, the molecular electric quadrunole moment, which plays an important role for collisional excitation and relaxation, follows as Q∥=2.14(9) x 10-26esu cm2 (referred to the center of mass of the H-C≡C-C≡14N species). Since the Deuterium quadrupole hyperfine splittings in the Zeeman spectra could be resolved, it was also possible to Fit the Deuterium quadrupole coupling constant. Our value, eqQ (2H) = 198.2(46) kHz is about 10% smaller than the value derived from a recent high resolution microwave Fourier transform study. The reasons for this discrepancy are discussed.All experimental molecular parameters are compared to the results of ab initio quantum chemical calculations and it is argued that the 14N nuclear electric quadrupole moment is possibly about 30% larger than presently assumed.

scholarly journals Two-Dimensional Nutation NQR Broad-Line Spectra in Oriented Samples

2006 ◽  
Vol 61 (9) ◽  
pp. 499-504 ◽  
Author(s):  
Nicolay Sinyavsky ◽  
Irina Korneva ◽  
Michał Ostafin ◽  
Bolesław Nogaj ◽  
Mariusz Maćkowiak
Keyword(s):  
Asymmetry Parameter ◽  
Disordered Systems ◽  
Quadrupole Coupling Constant ◽  
Two Dimensional ◽  
Coupling Constant ◽  
Nuclear Spins ◽  
Radio Frequency Field ◽  
Quadrupole Coupling ◽  
Oriented Samples ◽  
Constant E

The NQR nutation method to determine the electric field gradient asymmetry parameter η in systems, where the resonance line is so broad that the radio frequency field can excite only a portion of the nuclear spins, is presented. In this situation, the recently developed spectroscopic methods are not applicable. Two-dimensional nutation NQR spectra of oriented powders are calculated and used to determine η at particular frequencies along a broad NQR line. The proposed method is useful for single crystals, oriented powders, glasses, and disordered systems even for small values of the asymmetry parameter. Therefore it can be used to evaluate fluctuations in η and the quadrupole coupling constant e2qQ due to inhomogeneities. We demonstrate the application of this method to oriented chalcogenide semiconducting glasses.

Studies of Successive Phase Transitions and Molecular Motions in [Mg(H2O)6][SiF6] by 1,2H and 19F NMR

1998 ◽  
Vol 53 (6-7) ◽  
pp. 453-458 ◽  
Author(s):  
Junko Kimura ◽  
Takeshi Fukase ◽  
Motohiro Mizuno ◽  
Masahiko Suhara
Keyword(s):  
Phase Transitions ◽  
Nmr Spectra ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Molecular Motions ◽  
Exponential Factor ◽  
H Nmr ◽  
Quadrupole Coupling ◽  
Constant E ◽  
Successive Phase

Abstract The successive phase transitions of [Mg(H2O)6][SiF6] were studied by measuring 2H NMR spectra. The quadrupole coupling constant e2Qq/h and asymmetry parameter η changed drastically at each transition temperature. 1,2H and 19F NMR Tl were measured for this compound to study the relation between the molecular motions and the successive phase transitions. The activation energy Ea and the pre-exponential factor τ0 for the reorientation of [SiF6]2- were estimated as 28 kJmol-1 and 6.0 x 10-14 s, and those of the 180° flip of H2O as 33 kJmol-1 and 4.0x 10-14 s. These two motions occur rapidly even in phase V. For the reorientation of [Mg(H2O)6]2+ , Ea = 62 kJmol-1 and τ0 = 1.1 x 10-16 s were obtained from the simulation of 2H NMR spectra. The jump rate of this motion is of the order of 104 -106 s-1 in phase II. These results suggest that the successive phase transitions are closely related to the motion of [Mg(H2O)6]2+ .

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