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

Journal Article · Thu Dec 01 04:00:00 EST 1994 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.50.4733· OSTI ID:7095089

Ishikawa, Y; Koc, K ^[1]

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1. 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), Journal Name: Physical Review A; (United States) Vol. 50:6; ISSN PLRAAN; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CALCULATION METHODS
CHARGED PARTICLES
CORRELATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
HAMILTONIANS
IONS
MATHEMATICAL OPERATORS
MULTICHARGED IONS
PERTURBATION THEORY
QUANTUM OPERATORS