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Öğe Application of complete orthonormal sets of ??-exponential-type orbitals to accurate ground and excited states calculations of one-electron diatomic molecules using single-zeta approximation(Iop Publishing Ltd, 2008) Guseinov, Israfil Isa; Aydin, R.; Bagci, A.The applicability of the complete orthonormal sets of psi(alpha)- exponential- type orbitals introduced by one of the authors to the study of electronic structure of one electron diatomic molecules is demonstrated using single- zeta approximation. As an example of application, the calculations have been performed for s, p and d states of one electron homo- and hetero- nuclear diatomic molecules H-2(+) and HeH2+, respectively. The calculation results are presented. The values for these molecules obtained in eight- digit accuracy are close to the results of solution presented in literature.Öğe Calculation of overlap integrals over Slater-type spinor orbitals of arbitrary half-integral spin using auxiliary functions(Taylor & Francis Ltd, 2012) Guseinov, Israfil Isa; Aydin, R.; Bagci, A.Analytical relations are derived for two-center overlap integrals over the basis set of 2(2s + 1)-component Slater-type spinor orbitals, which can be used for the solution of generalized Dirac equation, introduced by one of the authors, in the linear combination of atomic orbitals approach, where s = 1/2, 3/2, 5/2,.... These relativistic integrals are reduced to the linear combinations of two-center non-relativistic overlap integrals of scalar Slater-type orbitals. The calculations for non-relativistic overlap integrals are performed with the arbitrary values of quantum numbers, screening constants and the location of orbitals. To obtain more accurate results from the calculations, the well-known auxiliary functions A(n) and B-n are used. It is observed that the computer program carrying out these extended calculations, indeed, works without any restrictions and in all ranges of orbital parameters.Öğe Simulation of Ni-like and Co-like X-rays emitted from laser produced tin plasmas(Inst Physics Acad Sci Czech Republic, 2006) Atalay, B.; Aydin, R.; Demir, A.; Kenar, N.; Kacar, E.The Ni-like and Co-like X-rays emitted from laser produced Tin plasmas generated using the 1.06 mu m, 1.2 ns pulses from a Nd-YAG laser were modelled. The modelling includes the Ni-like and Co-like X-ray resonance line spectrum emitted from Sn plasma between 12 angstrom - 25 angstrom and also free-free and free-bound continuous spectrum emitted from the Zn-, Cu-, Ni-, Co- and Fe-like ions between 1 angstrom and 30 angstrom. Then, X-ray conversion efficiencies were calculated using these spectra. Maximum X-ray conversion efficiency was obtained 3.54 % at power density of 5 x 10(12) Wcm(-2) into 2 pi steradian. X-ray pulse durations were calculated spectrally integrated total X-ray emission of the Ni-like and Co-like from Sn plasmas.Öğe Use of basis sets of ??-exponential type orbitals in calculation of electronic energies for one-electron diatomic molecules by single-zeta approximation(Iop Publishing Ltd, 2008) Guseinov, Israfil Isa; Sahin, E.; Aydin, R.; Bagci, A.The use of complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs) is investigated for electronic structure calculations of one-electron diatomic molecular systems. The linear combinations of atomic orbitals (LCAOs) method is used to determine the electronic energy levels of one-electron homonuclear (He-2(3+), Li-2(5+), Be-2(7+) and B-2(9+)) and heteronuclear (HeH2+, LiH3+, BeH4+ and BH5+) molecules by employing the same screening constant for a given set of atomic orbitals of each molecular function. For each molecule, the calculations are carried out for the lowest two energy terms of sigma, pi and delta states using the values of nuclear separations 0.01 <= R <= 20, and Psi(alpha)-ETOs basis sets with alpha = 1, 0 and -1. The results are in good agreement with those found in the literature. The strategies developed in this work can be useful in the study of multielectronic molecules with the help of 9 Psi(alpha)-ETOs basis sets.
