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Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers

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Analytical formulas for three-center nuclear-attraction integrals over Slater orbitals are given for any location of the three atomic centers. In the mathematical derivations the Neumann expansion has been used and new general auxiliary integrals which depend on the elliptical coordinates of one of the centers are defined. The orbital exponents within the integrals may be different.

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Authors and Affiliations

  1. Department of Theoretical Chemistry of the Friedrich-Alexander, University Erlangen-Nürnberg, Egerlandstraße 3, 91058, Erlangen, Germany

    Katrin Peuker & María Belén Ruiz

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  1. Katrin Peuker
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  2. María Belén Ruiz
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Correspondence to María Belén Ruiz.

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Peuker, K., Ruiz, M.B. Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers. J Math Chem 43, 701–712 (2008). https://doi.org/10.1007/s10910-006-9221-7

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  • DOI: https://doi.org/10.1007/s10910-006-9221-7

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