Metin Orbay

Calculation of Arbitrary Overlap Integrals over Slater Type Orbitals Using Basic Overlap Integrals

The recurrence relations are presented for the calculation of basic overlap integrals, by making use of which other overlap integrals are calculated analytically. These recurrence relations are especially useful for the calculation of any overlap integral for large quantum numbers. For the arbitrary values of screening constants of atomic orbitals and internuclear distances an accuracy of the computer results is satisfactory for the values of principal quantum numbers of Slater functions up to 50.

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.

Calculation of Electric Multipole Moment Integrals Using Translation Formulas for Slater-Type Orbitals

Using translation formulas for Slater-type orbitals the infinite series through the overlap integrals are derived for the electric multipole moment integrals. By the use of the derived expressions the electric multipole moment integrals, and therefore, the electric properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of for the computer results is obtained for , and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.

A THEORETICAL INVESTIGATION OF DEPTQ NMR SPECTROSCOPY FOR I n S SPIN SYSTEM (I=1/2, S=1/2)

ABSTRACT The product operator technique is used for analytical description of multipulse NMR experiments. DEPTQ NMR spectroscopy is the combination of basic DEPT and SEMUT-90 NMR spectroscopy. This study presents the analytical description of DEPTQ NMR spectroscopy for a weakly coupled spin system I n S (I=1/2, S=1/2, n=1,2,3). The obtained analytical results were found to be in good agreement with the experimental and theoretical ones.

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).

Electric Multipole Moments for Some First-Row Diatomic Hydride Molecules

As an example of the use of the analytical formulas derived for electric multipole moment integrals over STOs in our previous work (I.I. Guseinov, et al., J. Mol. Struct. (Theochem) 465 (1999) 5), the -pole electric moments have been calculated for the ground electronic states of LiH, BH and FH of the first-row diatomic hydride molecules. Calculated electric multipole moment values are in agreement with literatures. By the use of these analytical formulas the -pole moments for multiatomic molecules can be evaluated most efficiently and accurately by employing STOs as basis sets.