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Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals

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Abstract

The relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is analyzed numerically. Subsequently, the analytical expression is applied to basic molecular integrals. Numerical calculations performed to demonstrate the accuracy of the obtained formulas are compared with results in the literature. Numerical results are also presented in tables.

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Authors and Affiliations

  1. Department of Science Education, Faculty of Education, Sinop University, Sinop, Turkey

    Selda Akdemir

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  1. Selda Akdemir
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Correspondence to Selda Akdemir.

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Akdemir, S. Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals. Iran J Sci Technol Trans Sci 42, 1613–1621 (2018). https://doi.org/10.1007/s40995-017-0177-1

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  • DOI: https://doi.org/10.1007/s40995-017-0177-1

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