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Non-integer Slater orbital calculations

II. Two-center molecular integrals

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Abstract

In order to calculate the one- and two-electron, two-center integrals over non-integer n Slater type orbitals, use is made of elliptical coordinates for the monoelectronic, hybrid, and Coulomb integrals. For the exchange integrals, the atomic orbitals are translated to a common center. The final integration is performed by Gaussian quadrature.

As an example, an SCF ab initio calculation is performed for the LiH molecule, both with integer and non-integer principal quantum number.

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  1. Laboratoire de Chimie Théorique, Université de Provence, F-1331, Marseille Cedex 3, France

    Alain Allouche

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  1. Alain Allouche
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Allouche, A. Non-integer Slater orbital calculations. Theoret. Chim. Acta 42, 325–332 (1976). https://doi.org/10.1007/BF00548474

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  • DOI: https://doi.org/10.1007/BF00548474

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