Telhat Özdoğan

Calculation of two-center nuclear attraction integrals over integer and noninteger n-Slater type orbitals in nonlined-up coordinate systems

Two-center nuclear attraction integrals over Slater type orbitals with integer and noninteger principal quantum numbers in nonlined up coordinate systems have been calculated by means of formulas in our previous work (T. Özdoğan and M. Orbay, Int. J. Quant. Chem. 87 (2002) 15). The computer results for integer case are in best agreement with the prior literature. On the other hand, the results for noninteger case are not compared with the literature due to the scarcity of the literature, but also compared with the limit of integer case and good agreements are obtained. The proposed algorithm for the calculation of two-center nuclear attraction integrals over Slater type orbitals with noninteger principal quantum numbers in nonlined-up coordinate systems permits to avoid the interpolation procedure used to overcome the difficulty introduced by the presence of noninteger principal quantum numbers. Finally, numerical aspects of the presented formulae are analyzed under wide range of quantum numbers, orbital exponents and internuclear distances.

A Product Operator Theory of 2D Dept J-Resolved NMR Spectroscopy for IS N Spin System (I = 1/2, S = 1)

Abstract By using the product operator technique, analytical description of multipulse NMR experiments can be made. 2D DEPT J-resolved NMR spectroscopy is obtained by combining DEPT and 2D J-resolved NMR spectroscopy. In this study, the analytical description of heteronuclear 2D DEPT J-resolved NMR spectroscopy for a weakly coupled ISn (I = 1/2, S = 1, n = 1,2,3) spin system is presented and experimental suggestions for 13C 2D DEPT J-resolved NMR spectroscopy of deuterated molecules have been made.

Cartesian expressions for surface and regular solid spherical harmonics using binomial coefficients and its use in the evaluation of multicenter integrals

In this study, we present cartesian expressions for surface and regular solid spherical harmonics using binomial coefficients. The obtained results are useful for the calculation of multicenter molecular integrals over Slater type orbitals, especially for large values of quantum numbers. The main advantage of presented formulae in the evaluation of multicenter integrals is discussed.

The Symmetry Properties of Linear Combination Coefficients for Molecular Orbitals of Diatomic Molecules

In this paper, the symmetry properties of linear combination coefficients for molecular orbitals of diatomic molecules, using Slater type orbitals, are presented with the help of the symmetry operations in group theory. In order to test the presented symmetry properties, the linear combination coefficients of molecular orbitals for the ground electronic state of pilot molecules F2 and CO are calculated using constructed computer programs for Hartree-Fock-Roothaan equation. It is seen that the obtained computing results satisfy the presented symmetry properties.

Response to “Comment on ‘Electric Multipole Moments for Some First-Row Diatomic Hydride Molecules’ [Commun. Theor. Phys. 38 (2002) 256]”

The comment of Guseinov is irrelevant and also unjust. In contrast to his comment, we show that the obtained electric multipole moment values for some first-row diatomic molecules are original and better than his values (I.I. Guseinov, E. Akin, and A.M. Rzaeva, J. Mol. Struct. (Theochem) 453 (1998) 163) with respect to Hartree-Fock values. Moreover, it must be noted that all the formulas are cited in our paper (M. Orbay and T. Ozdogan, Commun. Theor. Phys. (Beijing, China) 35 (2001) 585) and corrigendum (M. Orbay and T. Ozdogan, Commun. Theor. Phys. (Beijing, China) 37 (2002) 768).