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Theoretical Chemistry Accounts

, Volume 105, Issue 1, pp 93–95 | Cite as

Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics

  • I. I. Guseinov
  • B. A. Mamedov
Letter

Abstract.

Using translation and rotation formulas for spherical harmonics the finite sums through the basic overlap integrals and spherical harmonics are derived for the arbitrary overlap integrals over Slater-type orbitals (STOs). The recurrence relations for the evaluation of basic overlap integrals have been established recently [Guseinov II, Mamedov BA (1999) J Mol Struct (THEOCHEM) 465:1]. By the use of the derived expressions the overlap integrals can be calculated most efficiently and accurately, especially for large quantum numbers of STOs.

Key words: Slater-type orbitals – Overlap integrals – Spherical harmonics 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • I. I. Guseinov
    • 1
  • B. A. Mamedov
    • 2
  1. 1. Department of Physics, Faculty of Art and Sciences, Onsekiz Mart University, Çanakkale, TurkeyTR
  2. 2. Department of Physics, Faculty of Education, Ondokuz Mayis University, Amasya, TurkeyTR

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