The nuclear quadrupole moment of 133Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments

1998 ◽  
Vol 108 (16) ◽  
pp. 6739-6747 ◽  
Author(s):  
Markus Pernpointner ◽  
Peter Schwerdtfeger ◽  
Bernd A. Hess
Keyword(s):  
Point Charge ◽  
Coupled Cluster ◽  
Quadrupole Moments ◽  
Point Charge Model ◽  
Cluster Calculations ◽  
Charge Model ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole ◽  
Coupled Cluster Calculations ◽  
Nuclear Quadrupole Moments

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.

The nuclear quadrupole moment of 69Ga and 115In

2009 ◽  
Vol 87 (7) ◽  
pp. 802-805 ◽  
Author(s):  
Hana Yakobi ◽  
Ephraim Eliav ◽  
Uzi Kaldor
Keyword(s):  
Electric Field ◽  
Fock Space ◽  
Coupling Constants ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Quadrupole Moments ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Nuclear Quadrupole ◽  
Nuclear Quadrupole Moments

Electric field gradients at the nuclei of gallim and indium are determined by finite field calculations of the atomic energies as functions of the nuclear quadrupole moments. The four-component Dirac–Coulomb–Gaunt Hamiltonian serves as framework, and all electrons are correlated by Fock-space coupled cluster with single and double excitations or by single reference coupled cluster with approximate triples. Large, converged basis sets (e.g., 28s24p20d13f5g4h for In) and virtual spaces are used. Together with experimental nuclear quadrupole coupling constants, known with high precision, the calculated electric field gradients yield the nuclear quadrupole moments. For 69Ga, we get Q = 174(3) mb, in agreement with the earlier 171(2) mb obtained from molecular calculations. The 115In moment is Q = 772(5) mb, considerably lower than the previously accepted 810 mb, and in good agreement with the recent molecular value of 770(8) mb.

133Cs-Kernresonanz in Cs2 MX4-Kristallen

1968 ◽  
Vol 23 (12) ◽  
pp. 2029-2034 ◽  
Author(s):  
H. Hartmann ◽  
W. Strehlow ◽  
H. Haas
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Point Charge ◽  
Room Temperature ◽  
Unit Cell ◽  
Point Charge Model ◽  
Satisfactory Description ◽  
Charge Model ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The nuclear magnetic resonance of 133Cs (I=7/2) has been studied at room temperature in the isostructural compounds Cs2CuCl4, Cs2CuBr4, Cs2CoCl4 and Cs2ZnCl4. The nuclear quadrupole coupling tensors and the magnetic shift tensors have been determined at the two inequivalent sites of the unit cell for all complexes. A satisfactory description of the quadrupole coupling (νq ≲ 20 kc) with a point charge model is only possible by reducing the charge on the central ion of the MX4 tetrahedron to +1-1. Large isotropic shifts (up to 0.5%) with smaller anisotropic contributions have been found in the paramagnetic compounds. The diamagnetic Cs2ZnCl4 shows shift up to 0.03% relative to CsCl.

Sign in / Sign up

Export Citation Format

Share Document