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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

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Recent Advances in the Theory of Chemical and Physical Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((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.

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Author information

Authors and Affiliations

  1. Institute for Nuclear Research and Nuclear Energy, BAS, 72 Tzarigradsko Chaussee, Sofia, 1784, Bulgaria

    YA. I. DELCHEV & A. I. KULEFF

  2. Laboratoire de Chimie Physique, CNRS and UPMC, 11 rue Pierre et Marie Curie, Paris, 75005, France

    J. MARUANI

  3. Institute for Catalysis, BAS, Acad. G. Bonchev ul., bl. 11, Sofia, 1113, Bulgaria

    TZ. MINEVA

  4. Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada

    F. ZAHARIEV

Authors
  1. YA. I. DELCHEV
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  3. J. MARUANI
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Editor information

Editors and Affiliations

  1. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    JEAN-PIERRE JULIEN

  2. Laboratoire de Chimie Physique, CNRS and UPMC, Paris, France

    JEAN MARUANI

  3. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    DIDIER MAYOU

  4. Rutherford Appleton Laboratory, Oxfordshire, U.K.

    STEPHEN WILSON

  5. Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

    GERARDO DELGADO-BARRIO

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DELCHEV, Y., KULEFF, A., MARUANI, J., MINEVA, T., ZAHARIEV, F. (2006). STRUTINSKY’S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_7

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