Emin Öztekin

Computation of molecular integrals over Slater-type orbitals. Part VI. Calculation of overlap integrals with the same screening parameters using Gegenbauer coefficients

Abstract The overlap integrals with the same screening parameters of Slater-type orbitals were calculated using the Gegenbauer coefficients. The computer results are useful especially for large quantum numbers of overlap integrals, which occur in the series expansion formulae for multicenter molecular integrals.

Calculations of overlap integrals using recurrence-based algorithms

Abstract The aim of this study is to present a new algorithm and analytical formulae for calculation of overlap integrals with the same screening parameters over Slater-type orbitals based on recurrence relations for the basic coefficient G nlm , n ′ l ′ m ′ NLM . By using these integrals we have subsequently calculated overlap integrals for the values of principal quantum numbers up to 55 and for arbitrary values of parameters p and t .

On the Evaluation Overlap Integrals with the Same and Different Screening Parameters Over Slater Type Orbitals via the Fourier-Transform Method

In this paper, derivation of analytical expressions for overlap integrals with the same and different screening parameters of Slater type orbitals (STOs) via the Fourier-transform method is presented. Consequently, it is relatively easy to express the Fourier integral representations of the overlap integrals with same and different screening parameters mentioned as finite sums of Gegenbauer, Gaunt, binomial coefficients, and STOs.

Chapter 10 – Recurrence Relations for Radial Parts of STOs and Evaluation of Overlap Integrals via the Fourier Transform Methods

Abstract In this paper, new analytical and numerical methods to evaluate overlap integrals of Slater type orbitals (STOs) with the same and different screening parameters and the recurrence relations for STO radial parts via the Fourier transform methods are presented. Our analytical method on the evaluation for radial parts of the STOs was based on the general recurrence relations of Gegenbauer polynomials. We analyzed the properties of STOs with respect to the Fourier transformation which is one of the most important methods for the evaluation of the two-center overlap integrals.

Reducing and Solving Electric Multipole Moment Integrals

Abstract Electric multipole moment integrals with the same screening parameters are calculated using Slater type orbitals (STOs) translation formulae and the Fourier transform method. First, multipole moment operators which appear in the three-center electric multipole moment integrals are translated from the 0-center to the b -center. After the translation procedure and using Fourier transform convolution theorem, three-center electric multipole moment integrals were reduced to two-center molecular integrals. Then, the analytical expressions obtained were written in terms of overlap integrals. The numerical values for electric multiple moment integrals are useful especially for high quantum numbers and atomic parameters.

EPR OF UV PHOTOLYZED TETRAMETHYLAMMONIUM ACETATE AND TRIBUTYLTIN ACETATE POWDERS

The electron paramagnetic resonance investigation of tetramethylammonium acetate ((CH 3)4 NCH 3 COO) and of tributyltin acetate ((C 4 H 9)3 SnCH 3 COO) powders under UV photolysis were carried out at 120 K. Some damage centers were formed by the UV photolysis which are attributed to ĊH 3 and CO − 2 radicals in the first substance and to radical in the second. The g values of the radicals were found to be 2.0642, 2.0305 and 2.0058 respectively. No signals were detected at different doses of the gamma irradiation and UV photolysis for both samples at the room temperature.

EPR Studies of VO2+ in Ba(ClO4) 2 ・3H2O Single Crystals

The results of an electron paramagnetic resonance (EPR) study of vanadyl ion VO2+ doped in single crystals of Ba(ClO4)2 - 3 H2O are reported. The spectra indicated the presence of two substitutional and interstitial sites depending on the orientation. The spin-Hamiltonian parameters were determined from single crystal and powder EPR data. These parameters were found to be axial symmetric for the powder sample, whereas they showed deviations from axial symmetry for the single crystal