Communications in Theoretical Physics ›› 2000, Vol. 33 ›› Issue (2): 161-166.

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Calculation of Arbitrary Overlap Integrals over Slater Type Orbitals Using Basic Overlap Integrals

I. I. Guseinov1, B. A. Mamedov2, M. Orbay2, T. Özdogan2   

  1. 1. Department of Physics, Faculty of Arts and sciences, Onsekiz Mart University, Canakkale, Turkey;
    2. Department Physics, Faculty of Education, Ondokuz Mayis University, Amasya, Turkey
  • Received: 1999-09-04 Published: 2000-03-15

Abstract: The recurrence relations are presented for the calculation of basic overlap integrals, by making use of which other overlap integrals are calculated analytically. These recurrence relations are especially useful for the calculation of any overlap integral for large quantum numbers. For the arbitrary values of screening constants of atomic orbitals and internuclear distances an accuracy of the computer results is satisfactory for the values of principal quantum numbers of Slater functions up to 50.

Key words: overlap integrals, Slatey-type orbitals

PACS numbers: 

  • 31.15.+q