Yazar "Ertuerk, M." seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • [ X ]
    Öğe
    Application of combined Hartree-Fock-Roothaan theory to atoms with an arbitrary number of closed and open shells of any symmetry
    (Springer Wien, 2007) Guseinov, Israfil Isa; Mamedov, B. A.; Ertuerk, M.; Aksu, H.; Sahin, E.
    The applicability of a combined open-shell Hartree-Fock theory of atomic-molecular and nuclear systems to the states of a single configuration which has the arbitrary symmetry of open shells is explicitly demonstrated by calculations based on the combined Hartree-Fock-Roothaan equations for atoms. As examples of an application of the combined theory using single-zeta Slater-type basis sets, the calculations have been performed for the lowest states of the lowest and excited electronic configurations of carbon and nitrogen atoms containing one-, two- and three-open shells. For the case of single-open shells for carbon and nitrogen atoms, the double-zeta basis-set calculations are also presented. The results of computer calculations for the orbitals, kinetic and total energies, linear combination coefficients and virial ratios are given.
  • [ X ]
    Öğe
    Calculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals
    (Chinese Chemical Soc, 2008) Guseinov, Israfil Isa; Ertuerk, M.; Sahin, E.; Aksu, H.; Bagci, A.
    Combined Hartree-Fock-Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s(2)2s(2)2p(n) (2 <= n <= 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling-projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.
  • [ X ]
    Öğe
    Use of Noninteger n-Slater Type Orbitals in Combined Hartree-Fock-Roothaan Theory for Calculation of Isoelectronic Series of Atoms Be to Ne
    (Wiley-Blackwell, 2009) Guseinov, Israfil Isa; Ertuerk, M.
    The ground state calculations in the combined Hartree-Fock-Roothaan approach are performed for the neutral and the first 20 cationic members of the isoelectronic series of atoms from Be to Ne using noninteger n-Slater type orbitals. For the total energies obtained, only a small deviation has been found. At the same time, the size of the present noninteger n-Slater type orbitals is smaller than that of the usual extended integer n-Slater functions in literature. All of the nonlinear parameters are fully optimized. The relationship between optimized parameters and atomic number Z is also investigated. For each atom, the total energies are given in tables. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 176-184, 2009