Relativistic many-body perturbation theory based on the no-pair Dirac-Coulomb-Breit Hamiltonian: Relativistic correlation energies for the noble-gas sequence through Rn ([ital Z]=86), the group-II[ital B] atoms through Hg, and the ions of Ne isoelectronic sequence
- Department of Chemistry and The Chemical Physics Program, University of Puerto Rico, Rio Piedras Campus San Juan, Puerto Rico 00931-3346 (United States)
Relativistic correlation energies have been computed for the neutral rare-gas atoms Ne, Ar, Kr, Xe, and Rn, the group-II[ital B] atoms Zn, Cd, and Hg, and the ions of the Ne isoelectronic sequence with up to [ital Z]=100 by means of a recently developed relativistic many-body perturbation theory based on the no-pair Dirac-Coulomb-Breit Hamiltonian. Analytic basis sets of Gaussian-type functions are employed to expand the upper and lower components of the Dirac four-spinors in the matrix Dirac-Fock self-consistent-field and relativistic many-body perturbation procedures. The effects of the low-frequency Breit interaction on relativistic many-body effects for high-[ital Z] neutral atoms and Ne-like highly ionized ions are examined.
- OSTI ID:
- 7095089
- Journal Information:
- Physical Review A; (United States), Vol. 50:6; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ATOMS
ELECTRON CORRELATION
CALCULATION METHODS
ELECTRONIC STRUCTURE
ELEMENTS
HAMILTONIANS
MULTICHARGED IONS
PERTURBATION THEORY
CHARGED PARTICLES
CORRELATIONS
IONS
MATHEMATICAL OPERATORS
QUANTUM OPERATORS
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)