Shielding for the crystalline electric field and for the nuclear quadrupole moments in rare-earth ions

1964 ◽  
Vol 84 (2) ◽  
pp. 297-307 ◽  
Author(s):  
M N Ghatikar ◽  
A K Raychaudhuri ◽  
D K Ray
1965 ◽  
Vol 86 (6) ◽  
pp. 1235-1238 ◽  
Author(s):  
M N Ghatikar ◽  
A K Raychaudhuri ◽  
D K Ray

The theory that has been developed for rare-earth ions in crystals is here applied to the double nitrates. The paramagnetic resonance data and certain spectroscopic properties of the different rare-earth double nitrates, depending as they do on the crystalline electric field at a rare-earth ion, are related to the six parameters through which the field is defined. It is found that most of the experimental results can be fitted to values of the parameters that vary in a systematic fashion along the rare-earth series.


1983 ◽  
Vol 51 (18) ◽  
pp. 1633-1635 ◽  
Author(s):  
Y. Tanaka ◽  
R. M. Steffen ◽  
E. B. Shera ◽  
W. Reuter ◽  
M. V. Hoehn ◽  
...  

2009 ◽  
Vol 87 (7) ◽  
pp. 802-805 ◽  
Author(s):  
Hana Yakobi ◽  
Ephraim Eliav ◽  
Uzi Kaldor

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.


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