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Evaluation of fourier transform of two-center charge distribution for arbitrary slater-type orbitals

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Abstract

Fourier transform of two-center charge distributions corresponding to arbitrary Slater-type orbitals are evaluated by a Gaussian quadrature procedure without any preliminary series expansion of the integrand. Convergence and accuracy of the method are discussed and illustrated.

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Author notes

  1. Francis Marinelli

    Present address: Laboratoire de Chimie Théorique, Place Victor Hugo, F-13331, Marseille, Cedex 3, France

Authors and Affiliations

  1. Laboratorio di Chimica Quantistica ed Energetica Molecolare del CNR, Via Risorgimento 35, I-56100, Pisa, Italy

    Carla Guidotti

  2. Istituto di Chimica Fisica dell'Università, Via Risorgimento 35, I-56100, Pisa, Italy

    Giovanni P. Arrighini & Francis Marinelli

Authors
  1. Carla Guidotti
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  2. Giovanni P. Arrighini
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  3. Francis Marinelli
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Guidotti, C., Arrighini, G.P. & Marinelli, F. Evaluation of fourier transform of two-center charge distribution for arbitrary slater-type orbitals. Theoret. Chim. Acta 53, 165–173 (1979). https://doi.org/10.1007/BF00548829

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  • DOI: https://doi.org/10.1007/BF00548829

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