Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules

摘要: Abstract An overview of relativistic state-of-the-art calculations on electric field gradients (EFG) in atoms and molecules neccessary for the determination nuclear quadrupole moments (NQM) is presented. Especially heavy elements four-component are method choice due to strong weighting core region by EFG operator concomitant importance relativity. Accurate data required testing verification various models theoretical physics this represents an illustrative example how electronic structure theory can fruitfully interplay. Basic atomic molecular experimental techniques magnetic hyperfine constants A B briefly discussed order provide reader with some background information field.