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STRUTINSKY’S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS

  • YA. I. DELCHEV
  • A. I. KULEFF
  • J. MARUANI
  • TZ. MINEVA
  • F. ZAHARIEV
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)

Abstract

Calculations of the first-order shell corrections of the ionization potential, δ 1 I, electron affinity, δ 1 A, electronegativity, δ 1 χ, and chemical hardness, δ1η are performed for elements from B to Ca, using the previously described Strutinsky averaging procedure in the frame of the extended Kohn-Sham scheme. A good agreement with the experimental results is obtained, and the discrepancies appearing are discussed in terms of the approximations made.

Keywords

Atomic Number Ionization Potential Occupation Number Shell Correction Chemical Hardness 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • YA. I. DELCHEV
    • 1
  • A. I. KULEFF
    • 1
  • J. MARUANI
    • 2
  • TZ. MINEVA
    • 3
  • F. ZAHARIEV
    • 4
  1. 1.Institute for Nuclear Research and Nuclear EnergyBASSofiaBulgaria
  2. 2.Laboratoire de Chimie PhysiqueCNRS and UPMCParisFrance
  3. 3.Institute for CatalysisBASSofiaBulgaria
  4. 4.Department of ChemistryUniversity of British ColumbiaVancouverCanada

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