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Properties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals

Journal: Süleyman Demirel University Faculty of Arts and Science Journal of Science (Vol.17, No. 2)

Publication Date:

Authors : ;

Page : 438-452

Keywords : Coulomb integral; Fourier transform method; Slater type atomic orbital; Taylor expansion;

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In this study, two-electron one- and two-center Coulomb integrals with the same and different screening parameters are investigated numerically in the real Slater type orbital (STO) basis using Fourier transform method. In momentum space firstly, for atomic, i.e. one-center, Coulomb integrals are calculated, and analytical expressions are obtained in terms of binomial coefficients. Then, the solutions of the two-center Coulomb integrals are made with the modified Bessel function of second kind and the results are expressed in terms of binomial and Gaunt coefficients, irregular solid harmonics, and finite sum of STOs. A computer program is written in the MATHEMATICA language to determine the accuracy of the analytical expressions that are highly suitable for programming. The numerical results obtained from the program are given in the tables, and it is shown that the results agree with the literature.

Last modified: 2022-12-08 18:02:46