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Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals

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Abstract

With the help of complete orthonormal sets of Ψ α- ETOs, where α  =  1,0, − 1, − 2, ... a large number of series expansion formulas for the multicenter electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals of integer and noninteger n Slater type orbitals (ISTOs and NISTOs) is established through the overlap integrals with the same screening constants and the new central and noncentral interaction potentials depending on the coordinates of the nuclei of a molecule are introduced. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of ISTOs and NISTOs.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey

    I. I. Guseinov

  2. Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey

    B. A. Mamedov

Authors
  1. I. I. Guseinov
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  2. B. A. Mamedov
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Correspondence to I. I. Guseinov.

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Guseinov, I.I., Mamedov, B.A. Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals. J Math Chem 37, 353–364 (2005). https://doi.org/10.1007/s10910-004-1102-3

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  • DOI: https://doi.org/10.1007/s10910-004-1102-3

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