Slater-Tipi Atom Orbitalleri Üzerinden Tek-Merkezli Coulomb İntegrallerinin Binom Katsayıları Kullanılarak Hesaplanması

Year 2016, Volume: 42 Issue: 1, 30 - 36, 01.06.2016

Erhan Akın Zeynep Erduhan

Abstract

Bu çalışmada atom ya da moleküllerin elektronları arasındaki itme kuvvetinden kaynaklanan Coulomb Potansiyel enerjisinin hesaplanmasında gerekli olan Slater-tipi atom orbitalleri üzerinden tek-merkezli Coulomb integralleri için binom katsayıları cinsinden bir analitik ifade elde edilmiştir. Bu analitik ifadenin bilgisayar hesaplamaları yapılmış ve elde edilen sonuçların literatürle uyum içinde olduğu görülmüştür.

Keywords

Slater-tipi atom orbitalleri, Coulomb integralleri

Calculation of One-Center Coulomb Integrals Over Slater-Type Orbitals by Using Binomial Coefficients

Abstract

In this study, an analytical expression in terms of binomial coefficients for one-center Coulomb integrals over Slater-type orbitals arising in the calculation of Coulomb potential energy among electrons of atoms or molecules have been obtained. It has been seen that the results obtained by using this analytical expression were in good agreement with the results in the literature

Keywords

Slater-type orbitals, Coulomb integrals

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