CHINESE JOURNAL OF PHYSICS VOL. 40, NO. 3 JUNE 2002

A New Algorithm for the Calculation of Two-Center Overlap
Integrals Over Slater-Type Orbitals

B. A. Mamedov¹, M. Kara², and M. Orbay<sup>2

1</sup>Department of Physics, Faculty of Arts and Sciences, Gaziosmanpasa University, Tokat, Turkey

²Department of Physics, Faculty of Education, Ondokuz Mayis University, Amasya, Turkey
(Received September 14, 2001)

In this study, a new algorithm is presented for two-center overlap integrals, using translation formulas for residual and regular solid spherical harmonics in Slater-type orbitals. The compulational results obtained are in good agreement with the literature and also show a good rate of convergence and good numerical stability under a wide range of quantum numbers, orbital exponents and internuclear distances.

PACS. 31.15.-p - Calculations and mathematical techniques in atomic and molecular physics.
PACS. 31.20.Ej - Ab initio MO calculations.

Full Text | Next Article | Previous Article | Contents | CJP mainpage