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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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    Öğe
    Computation of molecular integrals over Slater-type orbitals. VII. Calculation of multielectron molecular integrals by single-center expansion method using different translation formulas
    (Elsevier Science Bv, 2001) Guseinov, Israfil Isa; Mamedov, BA; Rzaeva, AM
    Hitherto known formulas for the translation of Slater-type orbitals (STOs) from one center to another encounter serious difficulties in practical applications. In contrast, those derived by the use of arbitrary complete orthonormal sets of exponential-type functions (ETFs) expansion formulas appear to be free of these difficulties. We have examined in this paper the applicability of translation formulas for STOs obtained from the two kinds of ETFs, namely, from the Lambda (A) and Coulomb Sturmian (CS) functions (Int. J. Quant. Chem. 81 (2001) 126) to the quantum-mechanical multicenter problems from the computational point of view and found it very useful. Test calculations on three-center nuclear attraction and four-center electron-repulsion integrals by single-center expansion method are reported. It is shown that these integrals in the case of Coulomb Sturmian ETFs exhibit a faster convergence rate. Therefore, it is recommended to use the expansion formulas for translation of STOs, obtained from the Coulomb Sturmian ETFs, in the calculation of multielectron multicenter molecular integrals. (C) 2001 Elsevier Science B.V. All rights reserved.