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Large scale multi-configuration Hartree-Fock calculation of the hyperfine structure of the ground state of vanadium

100%

Scharf O. , Gaigalas G.

Open Physics

2006

tom 4

nr 1

42-57

The hyperfine structure of the ground state of vanadium, 51VI, is calculated in the nonrelativistic framework of the multi-configuration Hartree-Fock approximation. A configuration state function limiting algorithm is used to make the calculations feasible and to study the influence of core, valence and core-valence correlations in detail. The obtained configuration state function space captures the most important orbital correlations within 2%. Further correlations are included through configuration interaction calculation. The atomic state functions are used to evaluate the magnetic dipole hyperfine factor A and the electric quadrupole factor B. It turns out that the ab initio calculation can not capture the core polarization of the 2s shell. It introduces an error that is higher than the Hartree-Fock approximation. However, the detailed correlations being observed suggest the introduction of a wrong correlation orbital due to the algorithm being used. Neglecting this orbital leads to good agreement with 2% deviation from the experimental values for the A factors.

Hyperfine structure operator in the tensorial form of second quantization

80%

Gaigalas G. , Rudzikas Z. , Scharf O.

Open Physics

2004

tom 2

nr 4

720-736

The general tensorial form of the hyperfine interaction operator in the formalism of second quantization is presented. Both diagonal and off-diagnonal matrix elements of the above-mentioned operator are found using an approach based on a combination of second quantization in the coupled tensorial form, angular momentum theory in three spaces (orbital, spin and quasispin) and a generalised graphical technique. This methodology allows us to account for correlation effects efficiently and, therefore, to study the hyperfine interactions in complex many-electron atoms, those with openf-shells included, in a practical manner. All this will lead us to design an efficient program for large scale calculations of hyperfine structure and isotope shift.