Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum

Journal Article · Mon Nov 15 00:00:00 EST 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.82.052505· OSTI ID:21528626

Chantler, C T; Lowe, J A; Grant, I P ^[1]

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1. School of Physics, University of Melbourne, Victoria 3101 (Australia)

The copper K{alpha} photoemission spectra is one of the most widely studied. Recent Dirac-Fock calculations have produced transition energies in good agreement with experiment, though they have relied on approximations that may not be transferable to other complex atoms in which uncertainties in theoretical results are dominated by poor convergence. Through a detailed examination of convergence issues in the copper spectrum, we consider the accuracy obtainable with the multiconfiguration Dirac-Fock (MCDF) method, provide the first determination of fine structure contributions to the spectrum, and demonstrate reliable techniques for modeling spectator states with vacancies in the 3p, 3d, and 4s shells.

• OSTI ID: 21528626
• Journal Information: Physical Review. A, Vol. 82, Issue 5; Other Information: DOI: 10.1103/PhysRevA.82.052505; (c) 2010 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ATOMS
CONVERGENCE
COPPER
D STATES
DIRAC EQUATION
FINE STRUCTURE
HARTREE-FOCK METHOD
P STATES
PHOTOEMISSION
S STATES
SPECTRA
VACANCIES
APPROXIMATIONS
CALCULATION METHODS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DIFFERENTIAL EQUATIONS
ELEMENTS
EMISSION
ENERGY LEVELS
EQUATIONS
FIELD EQUATIONS
METALS
PARTIAL DIFFERENTIAL EQUATIONS
POINT DEFECTS
SECONDARY EMISSION
TRANSITION ELEMENTS
WAVE EQUATIONS