Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals |
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Authors: | I I Guseinov B A Mamedov |
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Institution: | Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, ?anakkale, Turkey, TR Department of Physics, Faculty of Arts and Sciences, Gaziosmanpa?a University, Tokat, Turkey, TR
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Abstract: | Multicenter integrals appearing in the Hartree–Fock–Roothaan equations for molecules are calculated using different kinds
of series expansion formulas obtained from the expansions of integer and noninteger n Slater-type orbitals, in terms of Ψ
α
-exponential-type orbitals (where α=1, 0, –1, –2,...) at a displaced center, that form complete orthonormal sets and are represented by linear combinations of
integer n Slater-type orbitals. The convergence of these series is tested by calculating concrete cases. The accuracy of the results
is quite high for quantum numbers, screening constants, and location of orbitals.
Received: 13 February 2002 / Accepted: 11 March 2002 / Published online: 4 July 2002 |
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Keywords: | : Slater-type orbitals – Addition theorems – Nuclear-attraction integrals – Electron-repulsion integrals – Noninteger principal quantum numbers |
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