Calculation of arbitrary overlap integrals over type orbitals using basic overlap integrals

Guseinov I., Mamedov B., Orbay M., Ozdogan T.

COMMUNICATIONS IN THEORETICAL PHYSICS, vol.33, no.2, pp.161-166, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 2
  • Publication Date: 2000
  • Doi Number: 10.1088/0253-6102/33/2/161
  • Journal Name: COMMUNICATIONS IN THEORETICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.161-166
  • Çanakkale Onsekiz Mart University Affiliated: No

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.