Residual limitations of theoretical atomic-electron binding energies
Relativistic calculations of atomic-electron binding energies were refined by using the relativistic LS-average scheme to treat open outer shells by including self-energy corrections for shells up to 3p as well as 4s, and accounting for energy shifts caused by interaction with Coster-Kronig continua. The contributions of ground-state correlation were estimated from the pair energy calculated through nonrelativistic many-body theory. The need for a relativistic theory of correlations is noted. As in the authors previous work, the calculations include relaxation, the effect of finite nuclear size, Breit interaction, and quantum-electrodynamic (QED) corrections. Results are compared with binding energies measured on free atoms and with solid-phase measurements on metals that have been corrected for solid-state shifts; these shifts were calculated under the assumption of complete screening with the core-ionized site treated as a neutralized metallic impurity atom in the original metallic host. Discrepancies between experimental energies and relativistic independent-particle calculations including relaxation, QED, and finite-nuclear-size corrections are traced to correlation corrections, uncertainties in the self-energy, and neglect of the effect of (super-)Coster-Kronig fluctuations.
- Research Organization:
- Oregon Univ., Eugene (USA). Dept. of Physics
- OSTI ID:
- 6174955
- Report Number(s):
- AD-A-159037/1/XAB
- Country of Publication:
- United States
- Language:
- English
Similar Records
Exchange and relaxation effects in low-energy radiationless transitions
Theoretical L-shell Coster-Kronig energies 11< or =Z< or =103
Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
AUGER EFFECT
BINDING ENERGY
COSTER-KRONIG TRANSITIONS
ELECTRODYNAMICS
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
ENERGY-LEVEL TRANSITIONS
FERMIONS
FIELD THEORIES
LEPTONS
QUANTUM ELECTRODYNAMICS
QUANTUM FIELD THEORY
RELAXATION
SELF-ENERGY