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Analytical evaluation for two-center nuclear attraction integrals over slater type orbitals by using Fourier transform method

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Abstract

In this study, we shall suggest analytical expressions for two-center nuclear attraction integrals over STO’s with a one-center charge distribution by using Fourier transform method. The derivation is based on partial-fraction decompositions and Taylor expansions of rational functions. Analytical expressions obtained by this method are expressed in terms of Gegenbauer, and binomial coefficients and linear combinations of STO’s. Finally, it is relatively easy to express the Fourier integral representations of two-center nuclear attraction integrals with a one-center charge distribution mentioned above as finite and infinite of series of STO’s and irregular solid harmonics which may be considered to be limiting cases of STO’s.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science and Arts, Amasya University, Amasya, Turkey

    Selda Özcan

  2. Department of Physics, Faculty of Science and Arts, Ondokuz Mayis University, Samsun, Turkey

    Emin Öztekin

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  1. Selda Özcan
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  2. Emin Öztekin
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Correspondence to Selda Özcan.

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Özcan, S., Öztekin, E. Analytical evaluation for two-center nuclear attraction integrals over slater type orbitals by using Fourier transform method. J Math Chem 45, 1153–1165 (2009). https://doi.org/10.1007/s10910-008-9398-z

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  • DOI: https://doi.org/10.1007/s10910-008-9398-z

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