Yazar "Oztekin, Emin" için listeleme
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Analytical and numerical treatment of auxiliary function Bm ' mj (beta) for finite rotation matrix elements
Oztekin, Emin (Springer, 2009)In this study, a new method evaluate the auxiliary function B(m'm)(j) (beta) which the function appears in the matrix elements d(m',m)(j) (beta) are formulated. Also, the generating functions, Rodrigues' formula, and ... -
Analytical evaluation for two-center nuclear attraction integrals over slater type orbitals by using Fourier transform method
Ozcan, Selda; Oztekin, Emin (Springer, 2009)In this study, we shall suggest analytical expressions for two-center nuclear attraction integrals over STO's with a one-center charge distribution by using Fourier transform method. The derivation is based on partial-fraction ... -
Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
Akdemir, Selda; Yukcu, Niyazi; Oztekin, Emin (Elsevier Academic Press Inc, 2016)In this paper, for one-and two-center one-electron integrals between irregular solid harmonics (ISHs) and Slater-type orbitals (STOs) with same screening parameters distinct analytical formulas are obtained. First, an ... -
Experimental and density functional theory studies on (E)-2-[(2-(hydroxymethyl)phenylimino)methyl]benzene-1,4-diol
Alpaslan, Yelda Bingol; Alpaslan, Gokhan; Agar, Aysen Alaman; Iskeleli, Nazan Ocak; Oztekin, Emin (Elsevier Science Bv, 2011)The Schiff base compound (E)-2-[(2-(hydroxymethyl)phenylimino)methyllbenzene-1,4-diol has been synthesized and characterized by H-1 NMR, C-13 NMR, IR, UV-Vis and single-crystal X-ray diffraction. Molecular geometry of the ... -
Experimental and Semi-Empirical and DFT Calculational Studies on (E)-2-[(2,4-Dichlorophenylimino) methyl]-p-cresol
Alpaslan, Yelda Bingol; Suleymanoglu, Nevin; Oztekin, Emin; Ersahin, Ferda; Agar, Erbil; Isik, Samil (Springer/Plenum Publishers, 2010)The molecular and crystal structure of the title compound, C14H11Cl2NO, has been determined by X-ray single crystal diffraction technique The compound crystallizes in the orthorhombic, space group Pbca with unit cell ... -
New representations for Gaunt coefficients
Yukcu, Silay Aytac; Yukcu, Niyazi; Oztekin, Emin (Elsevier, 2019)In the multi-center molecular integrals, Gaunt coefficients have an important role for numerical calculations. If we want to find correct results from molecular interactions, then we have to calculate accurately their ... -
Overlap integrals between irregular solid harmonics and STOs via the Fourier transform methods
Oztekin, Emin; Ozcan, Selda (Springer, 2007)In this paper, a unified analytical and numerical treatment of overlap integrals between Slater type orbitals (STOs) and irregular Solid Harmonics (ISH) with different screening parameters is presented via the Fourier ... -
Strategies on the evaluation of binomial coefficients for all integers
Yukcu, Niyazi; Oztekin, Emin (Maik Nauka/Interperiodica/Springer, 2013)Binomial coefficients are used in many fields such as computational and applied mathematics, statistics and probability, theoretical physics and chemistry. For accurate numerical results, the correct calculation of these ...
