Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems |
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Authors: | Israfil I Guseinov N Seckin Gorgun and Nimet Zaim |
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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 |
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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. |
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Keywords: | Slater-type orbitals nuclear attraction integrals Hartree--Fock--Roothaan equations unsymmetrical one-range addition theorems |
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