TY  - THES
AU  - Zhang, Qian
TI  - Calculations of atomic multiplets across the periodic table
PB  - RWTH Aachen
VL  - MS
M1  - FZJ-2015-01684
SP  - 95 p.
PY  - 2014
N1  - RWTH Aachen, Masterarbeit, 2014
AB  - The goal of this thesis is to develop a simulation tool for the calculation and visualization of the multiplet structure of all atoms across the periodic table. The starting point are self- consistent calculations in the spherical-potential approximation. For the resulting atomic levels we calculate the ab-initio Slater parameters that define the electron-electron repulsion term of the many-body Hamiltonian. We then construct the eigen-states of the Hamiltonian on an open shell by constructing the multiplet states using the angular momentum ladder operators and, where necessary, seniority. Finally, we include spin-orbit coupling, using the ab-initio coupling constants determined from the self-consistent radial potentials.
KW  - Unveröffentlichte Hochschulschrift (GND)
LB  - PUB:(DE-HGF)19
UR  - https://juser.fz-juelich.de/record/188242
ER  -