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

Abstract

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.

Authors:
; ;  [1]
  1. School of Physics, University of Melbourne, Victoria 3101 (Australia)
Publication Date:
OSTI Identifier:
21528626
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 82; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.82.052505; (c) 2010 The American Physical Society; Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Chantler, C T, Lowe, J A, Grant, I P, and Mathematical Institute, Oxford University, Oxford. Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum. United States: N. p., 2010. Web. doi:10.1103/PHYSREVA.82.052505.
Chantler, C T, Lowe, J A, Grant, I P, & Mathematical Institute, Oxford University, Oxford. Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum. United States. https://doi.org/10.1103/PHYSREVA.82.052505
Chantler, C T, Lowe, J A, Grant, I P, and Mathematical Institute, Oxford University, Oxford. 2010. "Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum". United States. https://doi.org/10.1103/PHYSREVA.82.052505.
@article{osti_21528626,
title = {Multiconfiguration Dirac-Fock calculations in open-shell atoms: Convergence methods and satellite spectra of the copper K{alpha} photoemission spectrum},
author = {Chantler, C T and Lowe, J A and Grant, I P and Mathematical Institute, Oxford University, Oxford},
abstractNote = {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.},
doi = {10.1103/PHYSREVA.82.052505},
url = {https://www.osti.gov/biblio/21528626}, journal = {Physical Review. A},
issn = {1050-2947},
number = 5,
volume = 82,
place = {United States},
year = {Mon Nov 15 00:00:00 EST 2010},
month = {Mon Nov 15 00:00:00 EST 2010}
}