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Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms K through Zn

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Abstract

A method which allows to approximate the Coulomb and exchange integrals employed in valence-electron-only SCF calculations with a few parameters, as described in a previous paper, is extended to the atoms from K to Zn. All the necessary parameters for these atoms are given. Extension to other atoms is in progress.

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Authors and Affiliations

  1. Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento 35, I-56100, Pisa, Italy

    Raffaele Montagnani & Oriano Salvetti

Authors
  1. Raffaele Montagnani
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  2. Oriano Salvetti
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Montagnani, R., Salvetti, O. Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms K through Zn. Theoret. Chim. Acta 65, 159–166 (1984). https://doi.org/10.1007/BF00551329

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  • DOI: https://doi.org/10.1007/BF00551329

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