Point charge model calculations of electric field gradients in systems containing the 35Cl nucleus

1989 ◽  
Vol 192 (3-4) ◽  
pp. 369-373 ◽  
Author(s):  
N. Subramani ◽  
K.V. Raman
Keyword(s):  
Electric Field ◽  
Point Charge ◽  
Electric Field Gradients ◽  
Point Charge Model ◽  
Model Calculations ◽  
Field Gradients ◽  
35Cl Nucleus ◽  
Charge Model

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

scholarly journals Calculation of Electric Field Gradients in Isolated Molecules Using the FPLAPW-Code WIEN95

1998 ◽  
Vol 53 (6-7) ◽  
pp. 411-418 ◽  
Author(s):  
Torsten Soldner ◽  
Wolfgang Tröger ◽  
Tilman Butz ◽  
Peter Blaha ◽  
Karlheinz Schwarz
Keyword(s):  
Electric Field ◽  
Point Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Plane Wave Method ◽  
Field Gradients ◽  
Valence States ◽  
Charge Model ◽  
Unit Cells ◽  
Isolated Molecules

Abstract The full potential linearized augmented plane wave method as embodied in the program package WIEN95 was originally developed for crystalline solids and is based on crystal periodicity. The present work demonstrates that it is applicable to isolated molecules with the examples of CdCl2 , HgF2 , and HgCl2 by investigating the required size of artificially enlarged unit cells and by calculating bond distances and vibrational frequencies in excellent agreement with experimental data. The dependence of electric field gradients at Cd and Hg, respectively, on bond angle is investigated. A point charge like behaviour of energetically low lying states is found, whereas large discrepancies from the point charge model occurred for the energetically high lying valence states.

Bromine nuclear quadrupole resonance in zinc bromide and in lead bromide

1974 ◽  
Vol 27 (7) ◽  
pp. 1397 ◽  
Author(s):  
TJ Bastow ◽  
HJ Whitfield
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Point Charge ◽  
Point Charge Model ◽  
Zinc Bromide ◽  
Model Calculations ◽  
Space Group ◽  
Charge Model ◽  
Quadrupole Resonance ◽  
Lead Bromide ◽  
Nuclear Quadrupole

Nuclear quadrupole resonances of 79Br and 81Br have been observed in both ZnBr2 and PbBr2 at 77, 195 and 298 K. For ZnBr2 three closely spaced lines at 81.425, 83.100 and 84.137 MHz (81Br, 77 K) of relative intensities 1 : 2 : 1 are in accord with three non-equivalent lattice sites of space group I41/acd. For PbBr2 two lines observed at 20.669 and 27.824 MHz (81Br, 77 K), consistent with space group P bnm, have been assigned to their respective lattice sites on the basis of point-charge model calculations.

Point-Charge Model Calculations in a-NaFeO2

1974 ◽  
Vol 64 (1) ◽  
pp. 111-115 ◽  
Author(s):  
C. A. Taft ◽  
D. Raj ◽  
J. Danon
Keyword(s):  
Point Charge ◽  
Point Charge Model ◽  
Model Calculations ◽  
Charge Model

Electric Field Gradient Modulation in Incommensurate Systems X2YZ4

1986 ◽  
Vol 41 (1-2) ◽  
pp. 256-260
Author(s):  
J. Pirnat ◽  
J. Lužnik ◽  
Z. Trontelj
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Point Charge ◽  
Reasonable Agreement ◽  
Point Charge Model ◽  
Resonant Nucleus ◽  
Charge Model ◽  
The Subject ◽  
Wave Limit

The subject of the paper is the plane wave limit of static incommensurate displacement modulation in the crystal structure, which is related to the commensurate ferrophase modulation. Using the point charge model, the corresponding electric field gradient modulation and quadrupole perturbed NMR spectra are calculated. The corrections up to the 4th order owing to the incoherent displacements of the charges in the vicinity of the resonant nucleus are considered. Comparison with the experimental data shows a reasonable agreement.

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