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 Ψα-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.
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Received: 13 February 2002 / Accepted: 11 March 2002 / Published online: 4 July 2002
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Guseinov, I., Mamedov, B. Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals. Theor Chem Acc 108, 21–26 (2002). https://doi.org/10.1007/s00214-002-0341-2
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DOI: https://doi.org/10.1007/s00214-002-0341-2