Assignment and structural dependence of electric field gradients in anorthite and simple field gradient calculations in some aluminosilicates

1974 ◽  
Vol 140 (5-6) ◽  
Author(s):  
J. L. Staehli ◽  
D. Brinkmann
Keyword(s):  
Electric Field ◽  
Field Gradient ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Electric Field Gradients ◽  
Point Charge Model ◽  
Polarization Effects ◽  
Field Gradients ◽  
Charge Model ◽  
Quadrupole Coupling

AbstractThe electric field gradient tensors at theIt was found that the quadrupole coupling constant is correlated with the distortion of the coordination tetrahedra and that the simple point-charge model which neglects polarization effects is apt to yield quite satisfying results for very distorted tetrahedra.Similar results were obtained for the Al and Na sites in albite, NaAlSi

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.

Die Temperaturabhängigkeit der Kernquadrupolkopplungskonstante von Na23 in Natriumnitrit, NaNO2

1962 ◽  
Vol 17 (9) ◽  
pp. 794-798 ◽  
Author(s):  
Alarich Weiss ◽  
D. Biedenkapp
Keyword(s):  
Asymmetry Parameter ◽  
Transition Point ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Point Charge Model ◽  
Nuclear Quadrupole Coupling Constant ◽  
Charge Model ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Increasing Temperature

The nuclear quadrupole coupling constant of Na23 in sodium nitrite. NaNO2. has been investigated between 18 °C and 215 °C. Below the transition temperature (163 ± 2)°C the asymmetry parameter η= (φxx — φyy)/φzz decreases with increasing temperature and goes to zero at the transition point. Above 163 °C η is negative and | η | increases with temperature. This temperature dependence of the nuclear quadrupole coupling cannot be explained adequately by the point charge model together with the assumption of the free rotation of the NO2-group above the transition point.

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

scholarly journals Theoretical Studies of the Electric Field Gradient in Hexachlorometallates

1988 ◽  
Vol 43 (7) ◽  
pp. 643-650 ◽  
Author(s):  
Dirk Borchers ◽  
Peter C. Schmidt ◽  
Alarich Weiss
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Central Atom ◽  
Coupling Constants ◽  
Point Charge Model ◽  
Metal Atoms ◽  
Charge Model ◽  
Quadrupole Coupling ◽  
Distorted Octahedra

Abstract The electric field gradient (EFG) at the chlorine site is calculated for cubic compounds of the K2PtCl6-type (space group Fm3m), M2IMIVCl6, where M1 is an alkali metal and MeIV a tetravalent element. In the calculations the total EFG is subdivided into the contribution of the complex [MIVCl6]2-, EFGcomplex, and the contribution of the ions outside the complex, EFGlattice. EFGcomplex is calculated by the local electron density formalism using the MS-Xα-method, and EFGlattice is determined by the point charge model.It is found that EFGcomplex is positive whereas EFGlattice is negative. Including antishielding effects, the magnitude of EFGlattice is about one fourth of EFGcomplex. The trends in the EFG for the various compounds found theoretically are the same as the trends in the experimental nuclear quadrupole coupling constants e2Q q/h. However, the absolute values of EFGtheo are smaller than the values EFGexp deduced from e2Q q/h.For a fixed central atom MIV the (positive) EFGexp is increasing with increasing radii of the cations (and increasing lattice constant). This increase can be understood by an increase of EFGlattice.On the other hand, for fixed cations and different tetravalent metal atoms, the EFG is increasing with increasing electronegativity of the central atom. This can be understood by an increase of EFGcomplex. For distorted octahedra it is found that the change in the EFG due to the distortion is also due to a change in EFGcomplex.

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