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Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination

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Abstract

In this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α = 1, 0, − 1, − 2, ...) to the study of electronic structure of molecules is demonstrated using minimal basis sets of Slater type orbitals (STOs). As an example of application of unsymmetrical one-range addition expansion method to evaluate the multicenter electronic integrals, the calculation has been performed for the ground state of BH 3 molecule. The results of computer calculations for the orbital and total energies, and linear combination coefficients of symmetrized molecular orbitals are presented.

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Authors and Affiliations

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

    I. I. Guseinov & Z. Andic

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

    B. A. Mamedov

  3. Faculty of Education, Department of Secondary School Science and Mathematics, Onsekiz Mart University, Canakkale, Turkey

    S. Cicek

Authors
  1. I. I. Guseinov
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  2. B. A. Mamedov
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  3. Z. Andic
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  4. S. Cicek
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Correspondence to I. I. Guseinov.

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Guseinov, I.I., Mamedov, B.A., Andic, Z. et al. Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination. J Math Chem 45, 702–708 (2009). https://doi.org/10.1007/s10910-008-9352-0

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  • DOI: https://doi.org/10.1007/s10910-008-9352-0

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