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    Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method
    (Wiley, 2012) Yukcu, N.; Senlik, I.; Oztekin, E.
    Three-center electric multipole moment integrals over Slater-type orbitals (STOs) can be evaluated by translating the orbitals on one center to the other and reducing the system to an expansion of two-center integrals. These are then evaluated using Fourier transforms. The resulting expression depends on the overlap integrals that can be evaluated with the greatest ease. They involve expressions for STO with different screening parameters that are known analytically. This work gives the overall expressions analytically in a compact form, based on Gegenbauer polynomials. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 414-425, 2012
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    Öğe
    Reducing and Solving Electric Multipole Moment Integrals
    (Elsevier Academic Press Inc, 2013) Yukcu, N.; Oztekin, E.
    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.