Current Proceedings on Technology

Yazarlar: Niyazi Yukcu

Konular:-

Anahtar Kelimeler:Overlap integrals,Factorial functions,Gaunt coefficients,Mathematica.

Özet: In the theoretical molecular structure analysis, a lot of multicenter molecular integrals are appeared and overlap integrals are one type of these integrals. All of the molecular integrals can be written in terms of overlap integrals. Because of this reason, for better understanding of physical and chemical properties of molecules, we have to solve these integrals. In this study, an algorithm has been presented for the numerical computation of overlap integrals over Slater type orbitals (STOs). Moreover, algorithm and its numerical results are described in the Tables. And also, a test run output has been given in the appendix. Mathematica 7.0 programming language has been used to write this algorithm. The program algorithm is based on some special mathematical equations which are encountered in the theoretical molecular studies. These equations consist of real spherical harmonics, factorial functions, Gegenbauer polynomials and Gaunt coefficients. Consequently, our algorithm runs fast in case of large quantum numbers and our numerical results for overlap integrals are completely agreement with the results of literature.

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