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Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems
Authors:Israfil I Guseinov  N Seckin Gorgun and Nimet Zaim
Institution:Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, \cCanakkale, Turkey; Department of Physics, Faculty of Arts and Sciences, Trakya University, Edirne, Turkey
Abstract:Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $\varPsi ^\alpha $-exponential type orbitals ($\alpha = 1,0, - 1, - 2,...)$, this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree--Fock--Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.
Keywords:Slater-type orbitals  nuclear attraction integrals  Hartree--Fock--Roothaan equations  unsymmetrical one-range addition theorems
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