Calculation of ω Coefficients in the Guseinov’s Serial Expansion Method by Using Recursive Relations

Yıl 2016, Cilt: 42 Sayı: 1, 37 - 41, 01.06.2016

Erhan Akın

Öz

: In this study, analytical expressions in the recursive form have been obtained for ω coefficients, arising in Guseinov’s serial expansion method. ω coefficients defined in terms of binomial coefficients can be easily calculated by recursive relations obtained in this work without using binomial coefficient. Calculations for both recursive relations and relation in terms of binomial coefficient are in agreement with each other.

Anahtar Kelimeler

Slater-type atom orbitals, Guseinov’s serial expansion method

Guseinov’un STO’ları Taşıma Bağıntısındaki ω Katsayılarının Tekrarlama Bağıntılarıyla Hesaplanması

Öz

Bu çalışmada Guseinov’un Slater-tipi atom orbitallerini bir merkezden başka bir merkeze taşıma yönteminde gerekli olan ω katsayıları için tekrarlama bağıntıları elde edilmiştir. Binom katsayıları cinsinden ifade edilen ω katsayıları bu çalışmadaki tekrarlama bağıntıları ile binom katsayıları kullanılmaksızın kolaylıkla hesaplanabilir. Yapılan böyle bilgisayar hesaplamaları, her iki bağıntıdan elde edilen sonuçların aynı olduğunu göstermiştir.

Anahtar Kelimeler

Slater-tipi atom orbitalleri, Guseinov’un seri açılım yöntemi

Kaynakça

• Barnett MP, Coulson CA (1951). The evaluation of integrals occurring in the theory of molecular structure Parts I & II., Philosophical Transactions of the Royal Society of London A: Mathematical, Physical and Engineering Sciences 243, 221–249.
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• Guseinov II (1985). Expansion of slater-type orbitals about a displaced center and the evaluation of multicenter electron-repulsion integrals, Physical Review A 31(5), 2851– 2853.
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• Silverstone HJ (1966). On the evaluation of two‐center overlap and coulomb integrals with noninteger‐n slater‐type orbitals, The Journal of Chemical Physics 45(11), 4337–4341.