Calibration of angular functions of the?-fluorine isotropic hyperfine interaction based on theab initio LCAO-MO UHF SCF calculations of?-fluorinated ethyl radicals

1994 ◽  
Vol 34 (4) ◽  
pp. 505-508
Author(s):  
E. A. Polenov ◽  
K. V. Bozhenko ◽  
V. L. Bugaenko
Keyword(s):  
Hyperfine Interaction ◽  
Isotropic Hyperfine Interaction ◽  
Ethyl Radicals ◽  
Scf Calculations ◽  
Lcao Mo

The solvent effect on the isotropic hyperfine interaction in some aliphatic polyamine copper(II) complexes

1984 ◽  
Vol 22 (10) ◽  
pp. 629-635 ◽  
Author(s):  
V. G. K. M. Pisipati ◽  
N. V. S. Rao ◽  
V. Muralikrishna ◽  
V. S. Murthy ◽  
T. Kesavan
Keyword(s):  
Hyperfine Interaction ◽  
Solvent Effect ◽  
Isotropic Hyperfine Interaction

Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid

1970 ◽  
Vol 52 (4) ◽  
pp. 1784-1789 ◽  
Author(s):  
A. C. Hopkinson ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Scf Calculations ◽  
Lcao Mo

A theoretical study of the 14N and 17O N.M.R. shifts in lanthanide complexes

1972 ◽  
Vol 25 (12) ◽  
pp. 2577 ◽  
Author(s):  
RM Golding ◽  
MP Halton
Keyword(s):  
Hyperfine Interaction ◽  
Lanthanide Complexes ◽  
Theoretical Study ◽  
Second Order ◽  
Orbit Coupling ◽  
Order Perturbation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Lanthanide Ion ◽  
Isotropic Hyperfine Interaction

The experimental 14N and 17O n.m.r, results in a series of lanthanide complexes are successfully interpreted from a second-order perturbation treatment of the calculation of (S2), where bonding effects and spin-orbit coupling mixing are incorporated. The isotropic hyperfine interaction constants are shown to be negative for 14N and positive for 17O but both independent of the particular lanthanide ion. We also confirm that the 4f orbitals are not involved in direct bonding with the ligands.

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