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    Calculation of arbitrary overlap integrals over type orbitals using basic overlap integrals
    (Huazhong Univ Sci Tech Press, 2000) Guseinov, Israfil Isa; Mamedov, BA; Orbay, M; Özdogan, T
    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.
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    Calculation of electric multipole moment integrals using translation formulas for Slater-type orbitals
    (Huazhong Univ Sci Tech Press, 2000) Guseinov, Israfil Isa; Mamedov, BA; Orbay, M; Özdogan, T; Rzaeva, AM; Gasanov, AG
    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 10(-5) for the computer results is obtained for 1 less than or equal to v less than or equal to 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.
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    Calculation of magnetic multipole moment integrals using translation formulas for Slater-type orbitals
    (Indian Academy Sciences, 1999) Guseinov, Israfil Isa; Mamedov, BA; Özdogan, T; Orbay, M
    Using translation formulas for Slater type orbitals (STO's) the infinite series through the overlap integrals are derived for the magnetic multipole moment integrals. By the use of the derived expressions the magnetic multipole moment integrals, therefore, the magnetic properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10(-5) for the computer results is obtained in the case 2(nu)-pole magnetic moment integrals for 1 less than or equal to nu less than or equal to 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.
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    Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals
    (Springer-Verlag, 2000) Guseinov, Israfil Isa; Mamedov, BA; Orbay, M
    By the use of translation formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a new origin, three-center electric and magnetic multipole moment integrals are expressed in terms of two-center multipole moment integrals for the evaluation of which closed analytical formulas are used. The convergence of the series is tested by calculating concrete cases. Computer. results with an accuracy of 10(-7) are obtained for 2(v) pole electric and magnetic multipole moment integrals for 1 less than or equal to v less than or equal to 5 and for arbitrary values of screening constants of atomic orbitals and internuclear distances.
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    On the computation of molecular auxiliary functions An and Bn
    (Indian Academy Sciences, 2001) Guseinov, Israfil Isa; Mamedov, BA; Kara, M; Orbay, M
    Molecular auxiliary functions A(n)(p) and B-n(pt), arising in the Hartree-Fock-Roothaan (HFR) approximation for molecules, Ewald's crystal lattice theory, electromagnetic stopping theory, and other approximate methods, are evaluated and analysed in the range of 17 less than or equal to n less than or equal to 60 and 25 less than or equal to pt less than or equal to 60.