Recurrence Relations for Radial Parts of Stos and Evaluation of Overlap Integrals via the Fourier Transform Methods

Abstract

In this paper, new analytical and numerical methods to evaluate overlap integrals of Slater type orbitals (STOs) with the same and different screening parameters and the recurrence relations for STO radial parts via the Fourier transform methods are presented. Our analytical method on the evaluation for radial parts of the STOs was based on the general recurrence relations of Gegenbauer polynomials. We analyzed the properties of STOs with respect to the Fourier transformation which is one of the most important methods for the evaluation of the two-center overlap integrals. © 2013 Elsevier Inc.