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

---

Copy For Citation

Ozay S., Oztekin E.

PROCEEDINGS OF MEST 2012: EXPONENTIAL TYPE ORBITALS FOR MOLECULAR ELECTRONIC STRUCTURE THEORY, vol.67, pp.245-265, 2013 (SCI-Expanded)

• Publication Type: Article / Review
• Volume: 67
• Publication Date: 2013
• Doi Number: 10.1016/b978-0-12-411544-6.00010-8
• Journal Name: PROCEEDINGS OF MEST 2012: EXPONENTIAL TYPE ORBITALS FOR MOLECULAR ELECTRONIC STRUCTURE THEORY
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
• Page Numbers: pp.245-265
• Ondokuz Mayıs University Affiliated: Yes

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.