Secondly quantized multi-configurational approach for atomic databases

Abstract

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.