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On the asymptotic behavior of Hartree-Fock orbitals

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Summary

Handy et al. have shown that the asymptotic behavior of Hartree-Fock orbitals is controlled by the energy of highest occupied molecular orbital, except for the atomic case in which onlys-orbitals are occupied. However, their proof is not complete at one point. This point is clarified, and a more unified derivation is given. Further, we discuss the preexponential factorr α of the leading asymptotic termr α exp[−βr], where β=(−2εHOMO)1/2 and εHOMO is the orbital energy of HOMO. New results are obtained for linear molecules, and the results of several authors for atoms and non-linear molecules are reproduced.

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Authors and Affiliations

  1. Faculty of Liberal Arts, Shizuoka University, 836 Ohya, 422, Shizuoka, Japan

    Toshimasa Ishida

  2. Department of Chemistry, College of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, 153, Tokyo, Japan

    Koichi Ohno

Authors
  1. Toshimasa Ishida
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  2. Koichi Ohno
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Ishida, T., Ohno, K. On the asymptotic behavior of Hartree-Fock orbitals. Theoret. Chim. Acta 81, 355–364 (1992). https://doi.org/10.1007/BF01134860

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  • DOI: https://doi.org/10.1007/BF01134860

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