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G. Gaigalas

Publications and source records attributed to G. Gaigalas.

39 records · Page 3Linked to original sources

Secondly quantized multi-configurational approach for atomic databases

General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is based on second quantization in coupled tensorial form, angular momentum theory in orbital, spin and quasispin spaces and generalized graphical technique. All matrix elements (diagonal and non-diagonal with respect to configurations) differ then only by projections of quasispin of separate shells and are expressed via completely reduced (in three spaces) matrix elements of second quantization operator and its products. Thus, all matrix elements are treated uniformly. This approach allows one to generate fairly accurate databases of atomic parameters.

physics.atom-ph↗

Analytical expressions for special cases of LS-jj transformation matrices for a shell of equivalent electrons

Transformation matrices of the weights of the atomic wave functions in jj coupling to the relevant weights of LS coupling are considered for a shell of equivalent electrons. Their use allows one to preserve main part of relativistic effects but to classify the energy levels of an atom or an ion considered with the help of a set of quantum numbers of LS coupling scheme. Having in mind that the numerical values of the abovementioned transformation matrix (LS-jj) may be generally obtained in a very time consuming recurrent way, the analytical expressions of these matrices for a number of special cases of electronic configurations are presented.

physics.atom-ph↗

Studies of Er ionization energy

This work is aimed at the multiconfigurational Hartree-Fock calculations of the Er ionization energy. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts written on the basis of the methodology Gaigalas, Rudzikas and Froese Fischer, based on the second quantization in coupled tensorial form, the angular momentum theory in 3 spaces (orbital, spin and quasispin) and graphical technique of spin-angular ntegrations. They allow the study of configurations with open f-shells without any restrictions and lead to fairly accurate values of spectroscopic data.

physics.atom-ph↗