Abstract

Formulas for two-center overlap integrals over slater type orbitals are presented. The established formula contains Gaunt coefficients and auxiliary functions. Analytical and recurrence relations for these auxiliary functions have been presented. The efficiency of the presented algorithm for the evaluation of two-center overlap integrals depends strictly on the accurate calculation of these auxiliary functions. It is shown that our algorithm agrees well with the available literature datas, for a wide range of quantum numbers, orbital exponents and internuclear distances.

Key words: Slater type orbital, overlap integral, Gaunt coefficient, auxilary function.