scholarly journals Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

2007 ◽  
Vol 127 (20) ◽  
pp. 204303 ◽  
Author(s):  
Christoph R. Jacob ◽  
Lucas Visscher ◽  
Christian Thierfelder ◽  
Peter Schwerdtfeger
Keyword(s):  
Electronic Structure ◽  
Electric Field ◽  
Quadrupole Moment ◽  
Electronic Structure Calculations ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole ◽  
Structure Calculations

Rare earth borocarbides: Electronic structure calculations and electric field gradients

2000 ◽  
Vol 62 (10) ◽  
pp. 6774-6785 ◽  
Author(s):  
M. Diviš ◽  
K. Schwarz ◽  
P. Blaha ◽  
G. Hilscher ◽  
H. Michor ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Electric Field ◽  
Electronic Structure Calculations ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Structure Calculations

The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule

2007 ◽  
Vol 72 (1) ◽  
pp. 64-82 ◽  
Author(s):  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Quadrupole Moment ◽  
Quadrupole Coupling Constant ◽  
Basis Sets ◽  
Field Gradients ◽  
Nuclear Quadrupole Coupling Constant ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole

Extensive series of relativistic coupled cluster calculations of the electric field gradient at N in NP has been carried out. The accurate value of the calculated electric field gradient, combined with the highly accurate experimental value of the nuclear quadrupole coupling constant for the 14N nucleus, gives the 'molecular' value of the nuclear quadrupole moment Q(14N) = 20.46 mb. This result perfectly agrees with the value (20.44 ± 0.03 mb) determined from atomic calculations and atomic spectra. The present study involves also extensive investigations of basis sets which must be used in highly accurate calculations of electric field gradients.

scholarly journals Relativistic Fock space coupled-cluster study of bismuth electronic structure to extract the Bi nuclear quadrupole moment

2021 ◽  
Vol 104 (3) ◽  
Author(s):  
L. V. Skripnikov ◽  
A. V. Oleynichenko ◽  
A. V. Zaitsevskii ◽  
D. E. Maison ◽  
A. E. Barzakh
Keyword(s):  
Electronic Structure ◽  
Quadrupole Moment ◽  
Fock Space ◽  
Coupled Cluster ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 ◽  
Vol 47 (1-2) ◽  
pp. 197-202 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha
Keyword(s):  
Electric Field ◽  
Electronic Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Electronic Charge Density ◽  
Polarization Effects ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Flapw Method ◽  
Structure Calculations

AbstractA first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demonstrated for insulators (Cu2O), metals (hcp-Zn), supercondutors (YBa2Cu3O7 ) and molecular crystals (Cl2, Br2 , I2).

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