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


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 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

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

Personalised recommendations